{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T12:24:33Z","timestamp":1787228673439,"version":"build-2736575974"},"reference-count":60,"publisher":"American Chemical Society (ACS)","issue":"33","license":[{"start":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T00:00:00Z","timestamp":1786406400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T00:00:00Z","timestamp":1786406400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T00:00:00Z","timestamp":1786406400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["DE-SC0025276"],"award-info":[{"award-number":["DE-SC0025276"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000105","name":"Office of Advanced Cyberinfrastructure","doi-asserted-by":"publisher","award":["2137603"],"award-info":[{"award-number":["2137603"]}],"id":[{"id":"10.13039\/100000105","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000105","name":"Office of Advanced Cyberinfrastructure","doi-asserted-by":"publisher","award":["2138259"],"award-info":[{"award-number":["2138259"]}],"id":[{"id":"10.13039\/100000105","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000105","name":"Office of Advanced Cyberinfrastructure","doi-asserted-by":"publisher","award":["2138286"],"award-info":[{"award-number":["2138286"]}],"id":[{"id":"10.13039\/100000105","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000105","name":"Office of Advanced Cyberinfrastructure","doi-asserted-by":"publisher","award":["2138296"],"award-info":[{"award-number":["2138296"]}],"id":[{"id":"10.13039\/100000105","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000105","name":"Office of Advanced Cyberinfrastructure","doi-asserted-by":"publisher","award":["2138307"],"award-info":[{"award-number":["2138307"]}],"id":[{"id":"10.13039\/100000105","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,20]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>We demonstrate the efficiency of the numerical calculation of thermal semiclassical transition state theory (SCTST) rates across several representative chemical reactions using the restricted partition function (RPF)\u2500viz a function that depends only on the imaginary action associated with a reaction. Here, we treat the potential energy surfaces (PESs) through fourth order expansions around the saddle point and integrate the Hamiltonian up to second order in employing vibrational perturbation theory. We apply this formalism to uni- and bimolecular reactions with different\u2500though relatively high\u2500barrier heights to uncover the influence of the barrier properties, minimal energies, and separability of the rotational motion on rate constants and tunneling corrections. Although all modes are coupled within the RPF, we found in our numerical examples that the rotational component in the absence of significant rotational distortions can be separated from the vibrational contributions. Moreover, a classical treatment of the rotational contribution is adequate over the temperature range from approximately 100 to 1000 K. We also found that the choice of DFT basis set can lead to variations in rate constants of up to an order of magnitude. Finally, different schemes for counting eligible energy levels result in rate constants that differ by no more than a factor of 2, with the remaining discrepancies attributed to the treatment of near-convergent levels in perturbation theory.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c02977","type":"journal-article","created":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T11:02:11Z","timestamp":1786446131000},"page":"6565-6575","source":"Crossref","is-referenced-by-count":0,"title":["Restricted Partition\nFunction Semiclassical Transition\nState Theory (RPF-SCTST): Applications to Reactions Involving Hydrogen\nCyanide, Hydrogen Peroxide, and Formaldehyde Oxide"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6739-249X","authenticated-orcid":true,"given":"Alexander V.","family":"Popov","sequence":"first","affiliation":[{"name":"Johns Hopkins University , , , ,","place":["Baltimore, Maryland, United States, 21218"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8526-7414","authenticated-orcid":true,"given":"Rigoberto","family":"Hernandez","sequence":"additional","affiliation":[{"name":"Johns Hopkins University , , , ,","place":["Baltimore, Maryland, United States, 21218"]},{"name":"Johns Hopkins University , , , ,","place":["Baltimore, Maryland, United States, 21218"]},{"name":"Johns Hopkins University , , , ,","place":["Baltimore, Maryland, United States, 21218"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,11]]},"reference":[{"key":"2026082007220557800_cit1","doi-asserted-by":"publisher","first-page":"1823","DOI":"10.1063\/1.1682181","article-title":"Quantum\nMechanical Transition State Theory and a New Semiclassical Model for\nReaction Rate Constants","volume":"61","author":"Miller","year":"1974","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit2","doi-asserted-by":"publisher","first-page":"1899","DOI":"10.1063\/1.430676","article-title":"Semiclassical\nLimit of Quantum Mechanical Transition State Theory for Nonseparable\nSystems","volume":"62","author":"Miller","year":"1975","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit3","doi-asserted-by":"publisher","first-page":"2252","DOI":"10.1021\/j100209a021","article-title":"Incorporation of\nQuantum Effects in Generalized-Transition-State Theory","volume":"86","author":"Truhlar","year":"1982","journal-title":"J. Phys. Chem. A"},{"key":"2026082007220557800_cit4","doi-asserted-by":"publisher","first-page":"6032","DOI":"10.1063\/1.467318","article-title":"A New Formulation\nof Quantum Transition State Theory\nfor Adiabatic Rate Constants","volume":"101","author":"Hansen","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit5","doi-asserted-by":"publisher","first-page":"174","DOI":"10.1021\/ar00028a007","article-title":"Beyond\nTransition-State Theory: A Rigorous Quantum Theory of Chemical Reaction\nRates","volume":"26","author":"Miller","year":"1993","journal-title":"Acc. Chem. Res."},{"key":"2026082007220557800_cit6","doi-asserted-by":"publisher","first-page":"2869","DOI":"10.1063\/1.479569","article-title":"Extension of Path Integral Quantum Transition State\nTheory to the Case of Nonadiabatic Activated Dynamics","volume":"111","author":"Schwieters","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit7","doi-asserted-by":"publisher","first-page":"R1","DOI":"10.1088\/0951-7715\/21\/1\/R01","article-title":"Wigner\u2019s Dynamical Transition\nState Theory in Phase Space: Classical and Quantum","volume":"21","author":"Waalkens","year":"2008","journal-title":"Nonlinearity"},{"key":"2026082007220557800_cit8","doi-asserted-by":"publisher","first-page":"12966","DOI":"10.1021\/jp307556j","article-title":"Quantum Variational\nTransition State Theory for Hydrogen Tunneling in Enzyme Catalysis","volume":"116","author":"Pollak","year":"2012","journal-title":"J. Phys. Chem. B"},{"key":"2026082007220557800_cit9","doi-asserted-by":"publisher","DOI":"10.1063\/1.4792697","article-title":"Derivation of a True (t\u21920+) Quantum Transition-State Theory. I. Uniqueness and Equivalence\nto Ring-Polymer Molecular Dynamics Transition-State-Theory","volume":"138","author":"Hele","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit10","doi-asserted-by":"publisher","DOI":"10.1063\/1.4942482","article-title":"Can Quantum Transition State Theory be Defined as a\nt = 0+ Limit?","volume":"144","author":"Jang","year":"2016","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit11","doi-asserted-by":"publisher","DOI":"10.1063\/5.0302538","article-title":"A Unified\nFramework for Semiclassical Reaction Rate Theory","volume":"163","author":"Lawrence","year":"2025","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit12","doi-asserted-by":"publisher","DOI":"10.1063\/1.5063613","article-title":"Rate Coefficients\nof the H + H2O2\u2192H2 + HO2 Reaction on an Accurate Fundamental Invariant-Neural Network\nPotential Energy Surface","volume":"149","author":"Lu","year":"2018","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit13","doi-asserted-by":"publisher","first-page":"13554","DOI":"10.1021\/jp077379x","article-title":"Reactions\nof Hydrogen Atom with Hydrogen Peroxide","volume":"111","author":"Ellingson","year":"2007","journal-title":"J.\nPhys. Chem. A"},{"key":"2026082007220557800_cit14","doi-asserted-by":"publisher","first-page":"2216","DOI":"10.1063\/1.433379","article-title":"Unified\nStatistical Model for \u201ccomplex\u201d and \u201cdirect\u201d\nReaction Mechanisms","volume":"65","author":"Miller","year":"1976","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit15","doi-asserted-by":"publisher","first-page":"62","DOI":"10.1016\/0009-2614(90)87217-F","article-title":"Ab Initio Calculation\nof Anharmonic Constants for a\nTransition State, with Application to Semiclassical Transition State\nTunneling Probabilities","volume":"172","author":"Miller","year":"1990","journal-title":"Chem. Phys. Lett."},{"key":"2026082007220557800_cit16","doi-asserted-by":"publisher","first-page":"407","DOI":"10.1016\/0009-2614(92)85491-R","article-title":"Cumulative Reaction\nProbabilities for H + H2 \u2192 H2 + H from\na Knowledge of the Anharmonic Force Field","volume":"192","author":"Cohen","year":"1992","journal-title":"Chem.\nPhys. Lett."},{"key":"2026082007220557800_cit17","doi-asserted-by":"publisher","first-page":"950","DOI":"10.1063\/1.465360","article-title":"A Random Matrix\/Transition\nState Theory for the Probability Distribution of State-Specific Unimolecular\nDecay Rates: Generalization to Include Total Angular Momentum Conservation\nand Other Dynamical Symmetries","volume":"99","author":"Hernandez","year":"1993","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit18","doi-asserted-by":"publisher","first-page":"129","DOI":"10.1016\/0009-2614(93)90071-8","article-title":"Semiclassical Transition\nState Theory. A New Perspective","volume":"214","author":"Hernandez","year":"1993","journal-title":"Chem. Phys.\nLett."},{"key":"2026082007220557800_cit19","doi-asserted-by":"publisher","first-page":"957","DOI":"10.1088\/0951-7715\/15\/4\/301","article-title":"The Geometry\nof Reaction Dynamics","volume":"15","author":"Uzer","year":"2002","journal-title":"Nonlinearity"},{"key":"2026082007220557800_cit20","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.97.028302","article-title":"Definability\nof No-Return Transition States in the High-Energy Regime Above the\nReaction Threshold","volume":"97","author":"Li","year":"2006","journal-title":"Phys. Rev. Lett."},{"key":"2026082007220557800_cit21","doi-asserted-by":"publisher","first-page":"5118","DOI":"10.1021\/jp2022743","article-title":"Ab Initio\nReaction Rate Constants\nComputed Using Semiclassical Transition-State Theory: HO + H2 \u2192 H2O + H and Isotopologues","volume":"115","author":"Nguyen","year":"2011","journal-title":"J. Phys. Chem. A"},{"key":"2026082007220557800_cit22","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.107.022203","article-title":"Thermal Rate of Transmission Through a Barrier: Exact Expansion of\nUp To and Including Terms of Order \u210f4","volume":"107","author":"Pollak","year":"2023","journal-title":"Phys. Rev. A"},{"key":"2026082007220557800_cit23","doi-asserted-by":"publisher","first-page":"9534","DOI":"10.1063\/1.467985","article-title":"A Combined\nUse of Perturbation Theory and Diagonalization: Application to Bound\nEnergy Levels and Semiclassical Rate Theory","volume":"101","author":"Hernandez","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit24","doi-asserted-by":"publisher","first-page":"6408","DOI":"10.1021\/jp212383u","article-title":"Kinetic Isotope Effects for Cl +\nCH4 \u2192 HCl + CH3 Calculated Using Ab Initio\nSemiclassical Transition State Theory","volume":"116","author":"Barker","year":"2012","journal-title":"J. Phys.\nChem. A"},{"key":"2026082007220557800_cit25","doi-asserted-by":"publisher","first-page":"5524","DOI":"10.1021\/acs.jpca.5b02088","article-title":"Stabilization of\nthe Simplest Criegee Intermediate from the Reaction between Ozone\nand Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of\nOzonolysis","volume":"119","author":"Nguyen","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"2026082007220557800_cit26","doi-asserted-by":"publisher","first-page":"4639","DOI":"10.1021\/acs.jpca.9b01987","article-title":"New Developments\nin Semiclassical\nTransition-State Theory","volume":"123","author":"Shan","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"2026082007220557800_cit27","doi-asserted-by":"publisher","first-page":"40","DOI":"10.1021\/acs.jctc.0c01118","article-title":"Microcanonical\nTunneling Rates from\nDensity-of-States Instanton Theory","volume":"17","author":"Fang","year":"2021","journal-title":"J. Chem.\nTheory Comput."},{"key":"2026082007220557800_cit28","doi-asserted-by":"publisher","first-page":"9998","DOI":"10.1021\/acs.jpca.4c05775","article-title":"Semiclassical Transition State Theory\n(SCTST) Rate\nCoefficients for the Unimolecular Decomposition of the Ethoxy (CH3CH2O) Radical","volume":"128","author":"Nguyen","year":"2024","journal-title":"J. Phys. Chem.\nA"},{"key":"2026082007220557800_cit29","doi-asserted-by":"publisher","first-page":"7527","DOI":"10.1021\/acs.jpca.5c04239","article-title":"Semi-Classical Transition\nState Theory (SCTST) Rate Coefficients for the Reaction of H and H2O2: A High-Level Theoretical Study","volume":"129","author":"Nguyen","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"2026082007220557800_cit30","doi-asserted-by":"publisher","DOI":"10.1063\/5.0254982","article-title":"Modified vibrational\nperturbation theory as applied to the collinear H + H2 and D + H2 reactions","volume":"162","author":"Upadhyayula","year":"2025","journal-title":"J. Chem.\nPhys."},{"key":"2026082007220557800_cit31","doi-asserted-by":"publisher","DOI":"10.1063\/5.0273165","article-title":"Semiclassical\nTransition State Theory Through the Lens\nof the Restricted Partition Function","volume":"162","author":"Popov","year":"2025","journal-title":"J. Chem.\nPhys."},{"key":"2026082007220557800_cit32","doi-asserted-by":"publisher","first-page":"204","DOI":"10.1039\/D2FD00063F","article-title":"Improved\nMicrocanonical Instanton Theory","volume":"238","author":"Lawrence","year":"2022","journal-title":"Faraday Discuss."},{"key":"2026082007220557800_cit33","doi-asserted-by":"publisher","first-page":"103","DOI":"10.1016\/S0082-0784(06)80491-1","article-title":"The Dissociation\nof Hydrogen Peroxide\nand its Role in the Hydrogen-Oxygen Reaction","volume":"8","author":"Baldwin","year":"1961","journal-title":"Symp. (Int.) Combust."},{"key":"2026082007220557800_cit34","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/0047-2670(72)80001-7","article-title":"Photochemistry of the Gaseous Hydrogen\nPeroxide-Carbon\nMonoxide System: Rate Constants for Hydroxyl Radical Reactions with\nHydrogen Peroxide and Isobutane by Competitive Kinetics","volume":"1","author":"Gorse","year":"1972","journal-title":"J. Photochem."},{"key":"2026082007220557800_cit35","doi-asserted-by":"publisher","first-page":"757","DOI":"10.1063\/1.1748524","article-title":"Evaluated\nKinetic Data\nfor Combustion Modeling: Supplement II","volume":"34","author":"Baulch","year":"2005","journal-title":"J. Phys.\nChem. Ref. Data"},{"key":"2026082007220557800_cit36","doi-asserted-by":"publisher","first-page":"149","DOI":"10.1016\/j.theochem.2006.05.050","article-title":"Kinetic Study\nof the Reaction H2O2+ H \u2192 H2O + OH by ab initio and Density Functional Theory Calculations","volume":"770","author":"Koussa","year":"2006","journal-title":"J. Mol. Struct.:THEOCHEM"},{"key":"2026082007220557800_cit37","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-024-05931-2","article-title":"Thermal Rate\nConstants and Kinetic Isotope Effects of the H + H2O2 Reactions: Barrier Height and Reaction Energy from Single-\nand Multireference Methods","volume":"30","author":"Kano","year":"2024","journal-title":"J. Mol. Model."},{"key":"2026082007220557800_cit38","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1016\/0301-0104(84)85158-7","article-title":"Ab Initio Study\nof the HNC\u2192HCN Isomerization. II. Calculation of the IsomerizationRate\nConstant","volume":"86","author":"Peric","year":"1984","journal-title":"Chem. Phys."},{"key":"2026082007220557800_cit39","doi-asserted-by":"publisher","first-page":"491","DOI":"10.1016\/0009-2614(91)90073-I","article-title":"The Structure and\nEnergetics of the HCN\u2192HNC\nTransition State","volume":"177","author":"Lee","year":"1991","journal-title":"Chem. Phys. Lett."},{"key":"2026082007220557800_cit40","doi-asserted-by":"publisher","first-page":"4695","DOI":"10.1063\/1.466253","article-title":"Analytic Energy Gradients\nfor the Equation-of-Motion Coupled-Cluster\nMethod: Implementation and Application to the HCN\/HNC System","volume":"100","author":"Stanton","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit41","doi-asserted-by":"publisher","first-page":"6207","DOI":"10.1063\/1.1789891","article-title":"Phase Space Conduits for Reaction\nin Multidimensional Systems: HCN Isomerization in Three Dimensions","volume":"121","author":"Waalkens","year":"2004","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.2044707","article-title":"Phase-Space\nReaction Network on a Multisaddle Energy Landscape: HCN Isomerization","volume":"123","author":"Li","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit43","doi-asserted-by":"publisher","first-page":"144311","DOI":"10.1063\/1.1871893","article-title":"Isomerization\nand Dissociation Dynamics of HCN in a\nPicosecond Infrared Laser Field: A Full-Dimensional Classical Study","volume":"122","author":"Gong","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit44","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevE.82.026201","article-title":"Scars at the\nEdge of the Transition from Order to Chaos in the Isomerizing Molecular\nSystems LiNC-LiCN and HCN-HNC, and HO2","volume":"82","author":"Arranz","year":"2010","journal-title":"Phys.\nRev. E"},{"key":"2026082007220557800_cit45","doi-asserted-by":"publisher","first-page":"3111","DOI":"10.1021\/acs.jctc.1c01252","article-title":"Gliding on Ice in Search\nof Accurate and Cost-Effective Computational Methods for Astrochemistry\non Grains: The Puzzling Case of the HCN Isomerization","volume":"18","author":"Baiano","year":"2022","journal-title":"J. Chem. Theory Comput."},{"key":"2026082007220557800_cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.4972015","article-title":"Deep Tunneling\nin the Unimolecular Decay of CH3CHOO Criegee Intermediates\nto OH Radical Products","volume":"145","author":"Fang","year":"2016","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit47","doi-asserted-by":"publisher","first-page":"978","DOI":"10.1021\/acs.accounts.8b00077","article-title":"Unimolecular\nDecay of Criegee Intermediates to OH Radical\nProducts: Prompt and Thermal Decay Processes","volume":"51","author":"Lester","year":"2018","journal-title":"Acc. Chem. Res."},{"key":"2026082007220557800_cit48","doi-asserted-by":"publisher","first-page":"6222","DOI":"10.1021\/acs.jpclett.4c01401","article-title":"Nonstatistical\nUnimolecular Decay of the CH2OO Criegee Intermediate in the Tunneling Regime","volume":"15","author":"Qian","year":"2024","journal-title":"J. Phys. Chem. Lett."},{"key":"2026082007220557800_cit49","doi-asserted-by":"publisher","first-page":"2710","DOI":"10.1063\/1.431620","article-title":"Semiclassical Transition\nState Theory\nfor Nonseparable Systems: Application to the Collinear H + H2 Reaction","volume":"63","author":"Chapman","year":"1975","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit50","volume-title":"Chemical Kinetics\nand Dynamics","author":"Steinfeld","year":"1999","edition":"2"},{"key":"2026082007220557800_cit51","doi-asserted-by":"publisher","first-page":"6550","DOI":"10.1063\/1.450706","article-title":"Predissociation Lifetimes in Two Excited Electronic\nStates of HCN and DCN","volume":"84","author":"Meenakshi","year":"1986","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit52","doi-asserted-by":"publisher","first-page":"317","DOI":"10.1016\/0301-0104(83)85237-9","article-title":"Ab Initio Study\nof the Isomerization HNC\u2192HCN. I. Ab Initio Calculation of the\nHNC\u2194HCN Potential Surface and the Corresponding Energy Levels","volume":"82","author":"Peric\u0301","year":"1983","journal-title":"Chem. Phys."},{"key":"2026082007220557800_cit53","doi-asserted-by":"publisher","first-page":"2681","DOI":"10.1063\/1.1732352","article-title":"Mass Spectrometry of the HO2 Free Radical","volume":"36","author":"Foner","year":"1962","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit54","doi-asserted-by":"publisher","first-page":"1676","DOI":"10.1039\/tf9676301676","article-title":"Interpretation of\nthe Slow Reaction and Second Limit of Hydrogen Oxygen Mixtures by\nComputer Methods","volume":"63","author":"Baldwin","year":"1967","journal-title":"Trans. Faraday Soc."},{"key":"2026082007220557800_cit55","doi-asserted-by":"publisher","first-page":"133","DOI":"10.1016\/0010-2180(70)90024-6","article-title":"The Hydrogen-Sensitized\nDecomposition of Hydrogen Peroxide","volume":"15","author":"Baldwin","year":"1970","journal-title":"Combust.\nFlame"},{"key":"2026082007220557800_cit56","doi-asserted-by":"publisher","first-page":"635","DOI":"10.1039\/f19747000635","article-title":"Second\nLimit of Hydrogen + Oxygen Mixtures: The Reaction H + HO2","volume":"70","author":"Baldwin","year":"1974","journal-title":"J. Chem. Soc., Faraday Trans. 1"},{"key":"2026082007220557800_cit57","doi-asserted-by":"publisher","first-page":"115","DOI":"10.1016\/0047-2670(74)80011-0","article-title":"Photochemistry of the\nGaseous Hydrogen PeroxideCarbon\nMonoxide System. II: Rate Constants for Hydroxyl Radical Reactions\nwith Hydrocarbons and for Hydrogen Atom Reactions with Hydrogen Peroxide","volume":"3","author":"Gorse","year":"1974","journal-title":"J. Photochem."},{"key":"2026082007220557800_cit58","first-page":"61","article-title":"Absolute Rate Parameters\nfor the\nReaction of Atomic Hydrogen with H202","volume":"1","author":"Klemm","year":"1975","journal-title":"Int. J. Chem. Kinet. Symp."},{"key":"2026082007220557800_cit59","doi-asserted-by":"publisher","first-page":"3533","DOI":"10.1063\/1.435351","article-title":"Absolute Rate\nConstant for the Reaction of Atomic Chlorine with Hydrogen Peroxide\nVapor over the Temperature Range 265\u2013400 K","volume":"67","author":"Michael","year":"1977","journal-title":"J. Chem. Phys."},{"key":"2026082007220557800_cit60","doi-asserted-by":"publisher","first-page":"140","DOI":"10.1039\/f19797500140","article-title":"Rate Constants for Hydrogen + Oxygen System, and for\nH Atoms and OH Radicals + Alkanes","volume":"75","author":"Baldwin","year":"1979","journal-title":"J. Chem.\nSoc., Faraday Trans. 1"}],"container-title":["The Journal of Physical\nChemistry A"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpca.6c02977","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/33\/6565\/66483981\/acs.jpca.6c02977.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article-pdf\/130\/33\/6565\/66483981\/acs.jpca.6c02977.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T11:32:59Z","timestamp":1787225579000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jpcafh\/article\/130\/33\/6565\/5251900\/Restricted-Partition-Function-Semiclassical"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,11]]},"references-count":60,"journal-issue":{"issue":"33","published-online":{"date-parts":[[2026,8,11]]},"published-print":{"date-parts":[[2026,8,20]]}},"URL":"https:\/\/doi.org\/10.1021\/acs.jpca.6c02977","relation":{},"ISSN":["1089-5639","1520-5215"],"issn-type":[{"value":"1089-5639","type":"print"},{"value":"1520-5215","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,11]]}}}