{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T16:12:48Z","timestamp":1788970368063,"version":"build-2803163510"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"35","license":[{"start":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T00:00:00Z","timestamp":1787702400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T00:00:00Z","timestamp":1787702400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,8,26]],"date-time":"2026-08-26T00:00:00Z","timestamp":1787702400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"name":"Los Alamos National Laboratory Institutional Computing Program, U.S. Department of Energy National Nuclear Security Administration"},{"name":"U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Heavy Element Chemistry and Gas Phase Chemical Physics programs"},{"name":"Los Alamos National Laboratory (LANL) Laboratory Directed Research and Development program"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,9]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Diatomic thorium, Th2, has been investigated using a laser ablation, supersonic expansion source to produce the molecule and resonant two-photon ionization spectroscopy to measure its bond dissociation energy (BDE) and ionization energy (IE). The molecule has a high density of states in the vicinity of its bond dissociation energy, leading to rapid predissociation as soon as this energy is exceeded. The BDE is identified from this predissociation threshold as D0(Th2) = 2.857(7) eV, where the assigned error limit is provided in parentheses in units of the last quoted digit. Similarly, the one-photon ionization threshold has been measured, providing the ionization energy IE(Th2) = 5.042(4) eV. Together with a thermochemical cycle and the atomic ionization energy, these values provide the BDE of the cation, giving D0(Th2+) = 4.122(8) eV. Computations show that Th2 has three nearly degenerate low-lying electronic states (13\u03a3u+, 11\u03a3g+, and 13\u0394g) with bonding dominated by 7s and 6d orbitals, indicating predominantly transition-metal-like behavior. The 13\u03a3u+ state exhibits a triple bond, whereas the 11\u03a3g+ and 13\u0394g states possess quadruple-bond character and correspondingly shorter bonds. Although 13\u03a3u+ is predicted to be the lowest state without spin\u2013orbit coupling, the large spin\u2013orbit stabilization of the 13\u0394g state makes its \u03a9 = 1g component the ground state. The calculated dissociation energy (2.840 eV) and ionization energy of Th2 (5.098 eV) are both in excellent agreement with experiment.<\/jats:p>","DOI":"10.1021\/jacs.6c13640","type":"journal-article","created":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T10:21:41Z","timestamp":1788258101000},"page":"38452-38458","source":"Crossref","is-referenced-by-count":0,"title":["Bond Dissociation Energy,\nIonization Energy, and Electronic\nStructure of Thorium Dimer"],"prefix":"10.1021","volume":"148","author":[{"given":"Thomas T.","family":"Kawagoe","sequence":"first","affiliation":[{"name":"University of Utah , , , ,","place":["Salt Lake City, Utah, United States, 84112"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2386-7315","authenticated-orcid":true,"given":"Michael D.","family":"Morse","sequence":"additional","affiliation":[{"name":"University of Utah , , , ,","place":["Salt Lake City, Utah, United States, 84112"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Isuru R.","family":"Ariyarathna","sequence":"additional","affiliation":[{"name":"Los Alamos National Laboratory , , , ,","place":["Los Alamos, New Mexico, United States, 87545"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,26]]},"reference":[{"key":"2026090910100163100_cit1","doi-asserted-by":"publisher","first-page":"1049","DOI":"10.1021\/cr00076a005","article-title":"Clusters\nof transition metal atoms","volume":"86","author":"Morse","year":"1986","journal-title":"Chem. Rev."},{"key":"2026090910100163100_cit2","doi-asserted-by":"publisher","first-page":"2431","DOI":"10.1021\/cr010425j","article-title":"Periodic properties of force constants\nof small transition-metal\nand lanthanide clusters","volume":"102","author":"Lombardi","year":"2002","journal-title":"Chem. Rev."},{"key":"2026090910100163100_cit3","doi-asserted-by":"publisher","first-page":"1553","DOI":"10.1063\/1.458086","article-title":"Transition-metal diatomics: Mn2, Mn2+, CrMn","volume":"92","author":"Cheeseman","year":"1990","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit4","doi-asserted-by":"publisher","first-page":"13","DOI":"10.1016\/j.cplett.2015.06.038","article-title":"Optical absorption spectrum of the chromium dimer cation:\nMeasurements by photon-trap and photodissociation spectroscopy","volume":"635","author":"Egashira","year":"2015","journal-title":"Chem. Phys. Lett."},{"key":"2026090910100163100_cit5","doi-asserted-by":"publisher","first-page":"134302","DOI":"10.1063\/1.3643380","article-title":"The electronic structure\nof Ti2 and Ti2+","volume":"135","author":"Kalemos","year":"2011","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit6","doi-asserted-by":"publisher","first-page":"15932","DOI":"10.1021\/jacs.2c06357","article-title":"The Chromium\nDimer: Closing a Chapter of Quantum Chemistry","volume":"144","author":"Larsson","year":"2022","journal-title":"J. Am. Chem. Soc."},{"key":"2026090910100163100_cit7","doi-asserted-by":"publisher","first-page":"244304","DOI":"10.1063\/1.4922793","article-title":"Fe2: As simple as a Herculean\nlabor. Neutral (Fe2), cationic\n(Fe2+) and anionic (Fe2\u2013) species","volume":"142","author":"Kalemos","year":"2015","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit8","doi-asserted-by":"publisher","first-page":"848","DOI":"10.1038\/nature03249","article-title":"Quantum chemical\ncalculations show that the uranium\nmolecule U2 has a quintuple bond","volume":"433","author":"Gagliardi","year":"2005","journal-title":"Nature"},{"key":"2026090910100163100_cit9","doi-asserted-by":"publisher","first-page":"17023","DOI":"10.1021\/jacs.1c06417","article-title":"Metal-Metal Bonding in Actinide Dimers:\nU2 and U2\u2013","volume":"143","author":"Ciborowski","year":"2021","journal-title":"J. Am.\nChem. Soc."},{"key":"2026090910100163100_cit10","doi-asserted-by":"publisher","first-page":"40","DOI":"10.1038\/s41557-018-0158-9","article-title":"Relativistic\nquantum chemical calculations\nshow that the uranium molecule U2 has a quadruple bond","volume":"11","author":"Knecht","year":"2019","journal-title":"Nat. Chem."},{"key":"2026090910100163100_cit11","doi-asserted-by":"publisher","first-page":"17000","DOI":"10.1021\/ja066615z","article-title":"Exploring the Actinide-Actinide Bond:\nTheoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2","volume":"128","author":"Roos","year":"2006","journal-title":"J. Am. Chem. Soc."},{"key":"2026090910100163100_cit12","doi-asserted-by":"publisher","first-page":"1588","DOI":"10.1007\/s00214-014-1588-0","article-title":"Spin-orbit\nDFT with analytic gradients and applications to heavy element compounds","volume":"133","author":"Zhang","year":"2014","journal-title":"Theor. Chem. Acc."},{"key":"2026090910100163100_cit13","doi-asserted-by":"publisher","first-page":"275","DOI":"10.3390\/inorganics12110275","article-title":"Recent Advances in\nLow Valent Thorium and Uranium Chemistry","volume":"12","author":"Tsoureas","year":"2024","journal-title":"Inorganics"},{"key":"2026090910100163100_cit14","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1063\/1.1669808","article-title":"Gaseous\nmetal borides. I. Dissociation energy of the molecules ThB, ThP, and\nTh2, and predicted dissociation energies of selected diatomic\ntransition-metal borides","volume":"49","author":"Gingerich","year":"1969","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit15","first-page":"1307","article-title":"Mass spectrometric study of the stability\nof dimeric uranium oxide (U2O2) and dimeric\nuranium","volume":"12","author":"Gorokhov","year":"1974","journal-title":"Teplofiz. Vys. Temp."},{"key":"2026090910100163100_cit16","doi-asserted-by":"publisher","first-page":"9281","DOI":"10.1021\/acs.jpca.5b06608","article-title":"Detection of thorium\ndimer via two-dimensional fluorescence spectroscopy","volume":"119","author":"Steimle","year":"2015","journal-title":"J. Phys. Chem. A"},{"key":"2026090910100163100_cit17","doi-asserted-by":"publisher","first-page":"054305","DOI":"10.1063\/5.0079795","article-title":"ThAu2\u2013, ThAu2O\u2013, and ThAuOH\u2013 anions: Photoelectron spectroscopic and theoretical\ncharacterization","volume":"156","author":"Zhu","year":"2022","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit18","doi-asserted-by":"publisher","first-page":"119","DOI":"10.1021\/acs.accounts.8b00526","article-title":"Predissociation\nMeasurements of Bond Dissociation Energies","volume":"52","author":"Morse","year":"2019","journal-title":"Acc. Chem. Res."},{"key":"2026090910100163100_cit19","doi-asserted-by":"publisher","first-page":"4420","DOI":"10.1021\/acs.jpca.1c02886","article-title":"Chemical Bonding\nand Electronic Structure of the Early Transition Metal Borides: ScB,\nTiB, VB, YB, ZrB, NbB, LaB, HfB, TaB, and WB","volume":"125","author":"Merriles","year":"2021","journal-title":"J. Phys. Chem. A"},{"key":"2026090910100163100_cit20","doi-asserted-by":"publisher","first-page":"7842","DOI":"10.1021\/acs.jpca.5c04025","article-title":"Bond Dissociation\nEnergies and Electronic Calculations on the Actinide Halides ThX and\nUX (X = Cl, Br, I)","volume":"129","author":"Kawagoe","year":"2025","journal-title":"J. Phys. Chem. A"},{"key":"2026090910100163100_cit21","doi-asserted-by":"publisher","first-page":"124307","DOI":"10.1063\/5.0042695","article-title":"Bond dissociation\nenergies of lanthanide\nsulfides and selenides","volume":"154","author":"Sorensen","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit22","doi-asserted-by":"publisher","first-page":"084303","DOI":"10.1063\/5.0194848","article-title":"Adiabatic Ionization\nEnergies of RuC, RhC, OsC, IrC, and PtC","volume":"160","author":"Merriles","year":"2024","journal-title":"J.\nChem. Phys."},{"key":"2026090910100163100_cit23","doi-asserted-by":"publisher","first-page":"074303","DOI":"10.1063\/5.0107086","article-title":"Ionization energies and cationic bond dissociation\nenergies of RuB, RhB, OsB, IrB, and PtB","volume":"157","author":"Merriles","year":"2022","journal-title":"J.\nChem. Phys."},{"key":"2026090910100163100_cit24","doi-asserted-by":"publisher","first-page":"1267","DOI":"10.1103\/RevModPhys.71.1267","article-title":"Nobel Lecture:\nQuantum chemical models","volume":"71","author":"Pople","year":"1999","journal-title":"Rev. Mod. Phys."},{"key":"2026090910100163100_cit25","doi-asserted-by":"publisher","first-page":"1259","DOI":"10.1021\/acs.jctc.5b01193","article-title":"Gauging the Performance of Density\nFunctionals for Lanthanide-Containing Molecules","volume":"12","author":"Grimmel","year":"2016","journal-title":"J. Chem. Theory Comput."},{"key":"2026090910100163100_cit26","doi-asserted-by":"publisher","first-page":"11269","DOI":"10.1021\/jp0715023","article-title":"Quantitative\nComputational Thermochemistry of Transition Metal Species","volume":"111","author":"DeYonker","year":"2007","journal-title":"J. Phys. Chem. A"},{"key":"2026090910100163100_cit27","unstructured":"Brugh, D. J.\n          \n          Characterization\nof the Transition Metal Carbon Bond in Small Organometallic Molecules\nby Resonant Two-Photon Ionization Spectroscopy; Ph.D.\nthesis; University of: UT, 1997."},{"key":"2026090910100163100_cit28","doi-asserted-by":"publisher","first-page":"242","DOI":"10.1002\/wcms.82","article-title":"Molpro: a\ngeneral-purpose quantum chemistry program package","volume":"2","author":"Werner","year":"2012","journal-title":"WIREs Comput. Mol. Sci."},{"key":"2026090910100163100_cit29","doi-asserted-by":"publisher","first-page":"144107","DOI":"10.1063\/5.0005081","article-title":"The Molpro quantum chemistry package","volume":"152","author":"Werner","year":"2020","journal-title":"J. Chem.\nPhys."},{"key":"2026090910100163100_cit30","first-page":"243","article-title":"Molpro: a general-purpose quantum chemistry program\npackage","volume":"2","author":"Werner","year":"2023","journal-title":"Wiley Interdiscip. Rev. Comput. Mol.\nSci."},{"key":"2026090910100163100_cit31","doi-asserted-by":"publisher","first-page":"5219","DOI":"10.1063\/1.465990","article-title":"Coupled cluster theory for high spin,\nopen shell reference wave functions","volume":"99","author":"Knowles","year":"1993","journal-title":"J. Chem.\nPhys."},{"key":"2026090910100163100_cit32","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1016\/S0009-2614(89)87395-6","article-title":"A fifth-order\nperturbation comparison of electron correlation theories","volume":"157","author":"Raghavachari","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"2026090910100163100_cit33","doi-asserted-by":"publisher","first-page":"299","DOI":"10.1016\/S0009-2614(98)00252-8","article-title":"The multi-state\nCASPT2 method","volume":"288","author":"Finley","year":"1998","journal-title":"Chem. Phys. Lett."},{"key":"2026090910100163100_cit34","doi-asserted-by":"publisher","first-page":"074105","DOI":"10.1063\/1.4907596","article-title":"Correlation\nconsistent basis sets for actinides. I. The Th and U atoms","volume":"142","author":"Peterson","year":"2015","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit35","doi-asserted-by":"publisher","first-page":"261","DOI":"10.1007\/s00214-016-2016-4","article-title":"Extrapolation\nof Hartree\u2013Fock\nand multiconfiguration self-consistent-field energies to the complete\nbasis set limit","volume":"135","author":"Pansini","year":"2016","journal-title":"Theor. Chem. Acc."},{"key":"2026090910100163100_cit36","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.comptc.2017.06.001","article-title":"Online complete\nbasis set limit extrapolation calculator","volume":"1115","author":"Vasilyev","year":"2017","journal-title":"Comput.\nTheor. Chem."},{"key":"2026090910100163100_cit37","doi-asserted-by":"publisher","first-page":"90","DOI":"10.1016\/j.cplett.2015.10.064","article-title":"On the\nperformance of various hierarchized\nbases in extrapolating the correlation energy to the complete basis\nset limit","volume":"641","author":"Pansini","year":"2015","journal-title":"Chem. Phys. Lett."},{"key":"2026090910100163100_cit38","doi-asserted-by":"publisher","first-page":"074107","DOI":"10.1063\/1.5142048","article-title":"The MRCC program system:\nAccurate quantum chemistry from water to proteins","volume":"152","author":"Ka\u0301llay","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit39","doi-asserted-by":"publisher","DOI":"10.1063\/1.5142048","article-title":"The MRCC program\nsystem: Accurate quantum chemistry from water to proteins","volume":"152","author":"Ka\u0301llay","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit40","doi-asserted-by":"publisher","first-page":"713","DOI":"10.1103\/PhysRev.41.713","article-title":"The Wentzel-Brillouin-Kramers\nmethod of solving the wave equation","volume":"41","author":"Dunham","year":"1932","journal-title":"Phys. Rev."},{"key":"2026090910100163100_cit41","doi-asserted-by":"publisher","first-page":"5053","DOI":"10.1063\/1.448627","article-title":"A second order multiconfiguration SCF procedure with\noptimum convergence","volume":"82","author":"Werner","year":"1985","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit42","doi-asserted-by":"publisher","first-page":"259","DOI":"10.1016\/0009-2614(85)80025-7","article-title":"An efficient second-order MC SCF method for long configuration\nexpansions","volume":"115","author":"Knowles","year":"1985","journal-title":"Chem. Phys. Lett."},{"key":"2026090910100163100_cit43","doi-asserted-by":"publisher","first-page":"194106","DOI":"10.1063\/1.5094644","article-title":"Second-order\nMCSCF optimization revisited.\nI. Improved algorithms for fast and robust second-order CASSCF convergence","volume":"150","author":"Kreplin","year":"2019","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit44","doi-asserted-by":"publisher","first-page":"074102","DOI":"10.1063\/1.5142241","article-title":"MCSCF optimization\nrevisited. II.\nCombined first- and second-order orbital optimization for large molecules","volume":"152","author":"Kreplin","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit45","doi-asserted-by":"publisher","first-page":"142","DOI":"10.1016\/j.cplett.2004.08.032","article-title":"A\nmodified definition of the zeroth-order\nHamiltonian in multiconfigurational perturbation theory (CASPT2)","volume":"396","author":"Ghigo","year":"2004","journal-title":"Chem. Phys. Lett."},{"key":"2026090910100163100_cit46","doi-asserted-by":"publisher","first-page":"24469","DOI":"10.1039\/C9CP04946K","article-title":"Carbon monoxide\nactivation by atomic thorium: ground\nand excited state reaction pathways","volume":"21","author":"Ariyarathna","year":"2019","journal-title":"Phys. Chem.\nChem. Phys."},{"key":"2026090910100163100_cit47","doi-asserted-by":"publisher","first-page":"2234","DOI":"10.1002\/jcc.25873","article-title":"NBO 7.0: New\nvistas in localized\nand delocalized chemical bonding theory","volume":"40","author":"Glendening","year":"2019","journal-title":"J.\nComput. Chem."},{"key":"2026090910100163100_cit48","volume-title":"Natural Bond\nOrder, 7.0; Theoretical Chemistry Institute","author":"Glendening","year":"2021"},{"key":"2026090910100163100_cit49","volume-title":"NIST Atomic Spectra Database","author":"Kramida","year":"2024"},{"key":"2026090910100163100_cit50","doi-asserted-by":"publisher","first-page":"177","DOI":"10.1016\/0009-2614(94)01241-5","article-title":"Pulsed field ionization\nzero kinetic energy photoelectron spectroscopy of small vanadium clusters.\nUsing velocity slip as a mass selector","volume":"231","author":"Yang","year":"1994","journal-title":"Chem.\nPhys. Lett."},{"key":"2026090910100163100_cit51","doi-asserted-by":"publisher","first-page":"194306","DOI":"10.1063\/5.0302138","article-title":"Thermochemical properties\nof small rhenium molecules: ReC, ReN, ReO, ReS, and ReC2","volume":"163","author":"Tomchak","year":"2025","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit52","doi-asserted-by":"publisher","first-page":"064312","DOI":"10.1063\/1.2167356","article-title":"Spectroscopy\nof the ground and low-lying excited states\nof ThO+","volume":"124","author":"Goncharov","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit53","volume-title":"CODATA Key Values\nfor Thermodynamics","author":"Cox","year":"1989"},{"key":"2026090910100163100_cit54","doi-asserted-by":"publisher","first-page":"3175","DOI":"10.1021\/acs.jpca.6c00628","article-title":"Thorium\nMonosilicide, ThSi: An Experimental\nand Theoretical Study","volume":"130","author":"Ariyarathna","year":"2026","journal-title":"J. Phys. Chem. A"},{"key":"2026090910100163100_cit55","doi-asserted-by":"publisher","first-page":"043317","DOI":"10.1103\/PhysRevResearch.6.043317","article-title":"Gas-phase\nthorium molecules from laser ablation","volume":"6","author":"Fischer","year":"2024","journal-title":"Phys.\nRev. Res."},{"key":"2026090910100163100_cit56","doi-asserted-by":"publisher","first-page":"7087","DOI":"10.1063\/1.463534","article-title":"The 3\u03a00u - X3\u03941g band system of jet-cooled Ti2","volume":"97","author":"Doversta\u030al","year":"1992","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit57","doi-asserted-by":"publisher","first-page":"795","DOI":"10.1088\/0953-4075\/31\/4\/025","article-title":"Resonant two-photon\nionization spectroscopy studies of jet-cooled Zr2","volume":"31","author":"Doversta\u030al","year":"1998","journal-title":"J. Phys. B:At. Mol. Opt. Phys."},{"key":"2026090910100163100_cit58","doi-asserted-by":"publisher","first-page":"3659","DOI":"10.1063\/1.457822","article-title":"Spectroscopic properties of 34 electronic\nstates of\nzirconium dimer (Zr2)","volume":"92","author":"Balasubramanian","year":"1990","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit59","doi-asserted-by":"publisher","first-page":"1057","DOI":"10.1063\/1.461133","article-title":"A theoretical study\nof the low-lying states of Ti2 and Zr2","volume":"95","author":"Bauschlicher","year":"1991","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit60","doi-asserted-by":"publisher","first-page":"4388","DOI":"10.1021\/jp0504468","article-title":"Databases for Transition Element\nBonding: Metal-Metal Bond Energies and Bond Lengths and Their Use\nTo Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized\nGradient Approximations","volume":"109","author":"Schultz","year":"2005","journal-title":"J. Phys. Chem. A"},{"key":"2026090910100163100_cit61","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1016\/j.ijms.2004.04.004","article-title":"Multiphoton fragmentation spectra of zirconium and\nniobium cluster cations","volume":"235","author":"Aydin","year":"2004","journal-title":"Int. J. Mass Spectrom."},{"key":"2026090910100163100_cit62","doi-asserted-by":"publisher","first-page":"1398","DOI":"10.1021\/j100056a005","article-title":"Bond strengths of transition metal\ndiatomics: Zr2, YCo, YNi, ZrCo, ZrNi, NbCo, and NbNi","volume":"98","author":"Arrington","year":"1994","journal-title":"J. Phys. Chem."},{"key":"2026090910100163100_cit63","doi-asserted-by":"publisher","first-page":"1644","DOI":"10.1063\/1.1672226","article-title":"Dissociation Energies of Ti2 and V2","volume":"51","author":"Kant","year":"1969","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit64","doi-asserted-by":"publisher","first-page":"627","DOI":"10.1002\/chem.200305382","article-title":"Ti2: Accurate determination of the dissociation\nenergy from matrix resonance Raman spectra and chemical interaction\nwith noble gases","volume":"10","author":"Himmel","year":"2004","journal-title":"Chem. - Eur. J."},{"key":"2026090910100163100_cit65","doi-asserted-by":"publisher","first-page":"4747","DOI":"10.1063\/1.466265","article-title":"Photodissociation measurements of\nbond dissociation energies: Ti2+, V2+, Co2+, and Co3+","volume":"100","author":"Russon","year":"1994","journal-title":"J. Chem. Phys."},{"key":"2026090910100163100_cit66","doi-asserted-by":"publisher","first-page":"9263","DOI":"10.1021\/j100139a001","article-title":"Raman spectra of\nmass-selected dihafnium in argon matrices","volume":"97","author":"Hu","year":"1993","journal-title":"J.\nPhys. Chem."},{"key":"2026090910100163100_cit67","doi-asserted-by":"publisher","first-page":"183","DOI":"10.1016\/j.cplett.2008.07.100","article-title":"Clusters\nof hafnium, Hfn, n = 2\u20138","volume":"462","author":"Bauschlicher","year":"2008","journal-title":"Chem. Phys. Lett."},{"key":"2026090910100163100_cit68","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/j.theochem.2004.04.023","article-title":"Electronic structures of hafnium\ndimer and trimer by density functional theory","volume":"680","author":"Jin","year":"2004","journal-title":"J. Mol. Struct. THEOCHEM"}],"container-title":["Journal of the American\nChemical Society"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jacs.6c13640","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/jacsat\/article-pdf\/148\/35\/38452\/67420157\/jacs.6c13640.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.acs.org\/jacsat\/article-pdf\/148\/35\/38452\/67420157\/jacs.6c13640.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T15:28:14Z","timestamp":1788967694000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/jacsat\/article\/148\/35\/38452\/5329778\/Bond-Dissociation-Energy-Ionization-Energy-and"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,26]]},"references-count":68,"journal-issue":{"issue":"35","published-online":{"date-parts":[[2026,8,26]]},"published-print":{"date-parts":[[2026,9,9]]}},"URL":"https:\/\/doi.org\/10.1021\/jacs.6c13640","relation":{},"ISSN":["0002-7863","1520-5126"],"issn-type":[{"value":"0002-7863","type":"print"},{"value":"1520-5126","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,26]]}}}