{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,16]],"date-time":"2026-07-16T11:16:10Z","timestamp":1784200570041,"version":"3.55.0"},"reference-count":51,"publisher":"AIP Publishing","issue":"3","license":[{"start":{"date-parts":[[2026,7,15]],"date-time":"2026-07-15T00:00:00Z","timestamp":1784073600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/T021675"],"award-info":[{"award-number":["EP\/T021675"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/V006746"],"award-info":[{"award-number":["EP\/V006746"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000275","name":"Leverhulme Trust","doi-asserted-by":"publisher","award":["RPG-2020-208"],"award-info":[{"award-number":["RPG-2020-208"]}],"id":[{"id":"10.13039\/501100000275","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,7,21]]},"abstract":"<jats:p>A new van der Waals potential energy surface (PES) for the NO A2\u03a3+ + Ne collision complex is reported. This system provides a great test for electronic structure by directly contrasting exact quantum scattering simulations on generated potential energy surfaces with the experiment. The need for a new PES for this system is apparent due to discrepancies in calculated differential cross sections for inelastic rotational scattering on older PESs compared to recent experimental data. We thus perform a detailed benchmarking of the effects of electron correlation, basis set size and type, core correlation, non-Born\u2013Oppenheimer effects, and relativistic effects. Following this, we then construct a new PES and compare time-independent quantum scattering on this new potential to two older ones. Agreement with the experiment is improved on the new PES but still not exact at all scattering energies.<\/jats:p>","DOI":"10.1063\/5.0334559","type":"journal-article","created":{"date-parts":[[2026,7,16]],"date-time":"2026-07-16T10:58:05Z","timestamp":1784199485000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Quantum scattering of NO A2\u03a3+ + Ne: Benchmarking the potential energy surface of the collision complex"],"prefix":"10.1063","volume":"165","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6468-2467","authenticated-orcid":false,"given":"Luca","family":"Craciunescu","sequence":"first","affiliation":[{"name":"Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University , Edinburgh EH14 4AS,","place":["Scotland"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6491-9812","authenticated-orcid":false,"given":"Matthew L.","family":"Costen","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University , Edinburgh EH14 4AS,","place":["Scotland"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0012-974X","authenticated-orcid":false,"given":"Martin J.","family":"Paterson","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University , Edinburgh EH14 4AS,","place":["Scotland"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,7,16]]},"reference":[{"key":"2026071606575850200_c1","doi-asserted-by":"publisher","first-page":"1137","DOI":"10.1016\/s0082-0784(00)80323-9","article-title":"Laser diagnostic analysis of no formation in a direct injection diesel engine with pump-line-nozzle and common rail injection systems","volume":"28","year":"2000","journal-title":"Proc. Combust. Inst."},{"key":"2026071606575850200_c2","doi-asserted-by":"publisher","first-page":"115569","DOI":"10.1016\/j.fuel.2019.05.152","article-title":"Skeletal mechanisms for prediction of NOx emission in solid fuel combustion","volume":"254","year":"2019","journal-title":"Fuel"},{"key":"2026071606575850200_c3","doi-asserted-by":"publisher","first-page":"376","DOI":"10.1039\/b307982c","article-title":"Gas-phase radical chemistry in the troposphere","volume":"34","year":"2005","journal-title":"Chem. Soc. Rev."},{"key":"2026071606575850200_c4","doi-asserted-by":"publisher","first-page":"1569","DOI":"10.1139\/v74-229","article-title":"A review of upper atmospheric photochemistry","volume":"52","year":"1974","journal-title":"Can. J. Chem."},{"key":"2026071606575850200_c5","doi-asserted-by":"publisher","first-page":"557","DOI":"10.1051\/0004-6361:200810453","article-title":"The importance of non-LTE models for the interpretation of observations of interstellar NO","volume":"493","year":"2009","journal-title":"Astron. Astrophys."},{"key":"2026071606575850200_c6","doi-asserted-by":"publisher","first-page":"114307","DOI":"10.1063\/1.4943797","article-title":"The near-IR spectrum of NO(X2)-Ne detected through excitation into the \u00c3-state continuum: A joint experimental and theoretical study","volume":"144","year":"2016","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c7","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1038\/s41557-018-0001-3","article-title":"Scattering resonances in bimolecular collisions between NO radicals and H2 challenge the theoretical gold standard","volume":"10","year":"2018","journal-title":"Nat. Chem."},{"key":"2026071606575850200_c8","doi-asserted-by":"publisher","first-page":"1908","DOI":"10.1093\/mnras\/stab2630","article-title":"Fine and hyperfine excitation of nitric oxide by collision with para-H2 at low temperature","volume":"508","year":"2021","journal-title":"Mon. Not. R. Astron. Soc."},{"key":"2026071606575850200_c9","doi-asserted-by":"publisher","first-page":"7983","DOI":"10.1039\/d1cp05286a","article-title":"Molecular properties and excited state van der Waals potentials in the NO A2\u03a3+ + O2 X\u03a3g\u2212 collision complex","volume":"24","year":"2022","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2026071606575850200_c10","doi-asserted-by":"publisher","first-page":"164304","DOI":"10.1063\/5.0112556","article-title":"Multi-state electronic quenching via non-adiabatic pathways in NO A 2\u03a3+ + O2X 3\u03a3g\u2212 scattering","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c11","doi-asserted-by":"publisher","first-page":"1148","DOI":"10.1038\/s41557-018-0121-9","article-title":"Non-intuitive rotational reorientation in collisions of NO(A 2\u03a3+) with Ne from direct measurement of a four-vector correlation","volume":"10","year":"2018","journal-title":"Nat. Chem."},{"key":"2026071606575850200_c12","doi-asserted-by":"publisher","first-page":"626","DOI":"10.1126\/science.aba3990","article-title":"Imaging the onset of the resonance regime in low-energy NO-He collisions","volume":"368","year":"2020","journal-title":"Science"},{"key":"2026071606575850200_c13","doi-asserted-by":"publisher","first-page":"389","DOI":"10.1016\/j.cplett.2006.01.089","article-title":"The intermolecular potential of NO(A2\u03a3)\u2013Ne: An ab\u00a0initio study","volume":"421","year":"2006","journal-title":"Chem. Phys. Lett."},{"key":"2026071606575850200_c14","doi-asserted-by":"publisher","first-page":"7319","DOI":"10.1021\/jp303573a","article-title":"Ab initio ground- and excited-state intermolecular potential energy surfaces for the NO\u2013Ne and NO\u2013Ar van der Waals complexes","volume":"116","year":"2012","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2026071606575850200_c15","doi-asserted-by":"publisher","first-page":"174304","DOI":"10.1063\/1.4966688","article-title":"Experimental testing of ab\u00a0initio potential energy surfaces: Stereodynamics of NO(A2\u03a3+) + Ne inelastic scattering at multiple collision energies","volume":"145","year":"2016","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c16","unstructured":"H.-J.\n            Werner\n          \n          , molpro, version 2022.3, a package of ab\u00a0initio programs, see: https:\/\/www.molpro.net."},{"key":"2026071606575850200_c17","doi-asserted-by":"publisher","first-page":"144107","DOI":"10.1063\/5.0005081","article-title":"The Molpro quantum chemistry package","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c18","doi-asserted-by":"publisher","first-page":"242","DOI":"10.1002\/wcms.82","article-title":"Molpro: A general-purpose quantum chemistry program package","volume":"2","year":"2012","journal-title":"Wiley Interdiscip. Rev.: Comput. Mol. Sci."},{"key":"2026071606575850200_c19","doi-asserted-by":"publisher","first-page":"074107","DOI":"10.1063\/1.5142048","article-title":"The MRCC program system: Accurate quantum chemistry from water to proteins","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c20","unstructured":"M.\n            K\u00e1llay\n          \n          , MRCC, a quantum chemical program suite, See: www.mrcc.hu."},{"key":"2026071606575850200_c21","doi-asserted-by":"publisher","first-page":"144101","DOI":"10.1063\/1.2988052","article-title":"Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree\u2013Fock case","volume":"129","year":"2008","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c22","doi-asserted-by":"publisher","first-page":"214105","DOI":"10.1063\/1.2121589","article-title":"Approximate treatment of higher excitations in coupled-cluster theory","volume":"123","year":"2005","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c23","doi-asserted-by":"publisher","first-page":"054101","DOI":"10.1063\/1.1950567","article-title":"Coupled-cluster methods including noniterative corrections for quadruple excitations","volume":"123","year":"2005","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c24","doi-asserted-by":"publisher","first-page":"909","DOI":"10.1080\/00268979709482675","article-title":"The adiabatic approximation I. The physical background of the Born-Handy ansatz","volume":"90","year":"1997","journal-title":"Mol. Phys."},{"key":"2026071606575850200_c25","doi-asserted-by":"publisher","first-page":"144111","DOI":"10.1063\/1.2356465","article-title":"Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory","volume":"125","year":"2006","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c26","doi-asserted-by":"publisher","first-page":"1740","DOI":"10.1063\/1.468701","article-title":"Relativistic Hartree\u2013Fock by means of stationary direct perturbation theory. I. General theory","volume":"102","year":"1995","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c27","doi-asserted-by":"publisher","first-page":"1242","DOI":"10.1080\/00268976.2018.1536812","article-title":"A one-electron variant of direct perturbation theory for the treatment of scalar-relativistic effects","volume":"117","year":"2019","journal-title":"Mol. Phys."},{"key":"2026071606575850200_c28","unstructured":"J. F. Stanton, J. Gauss, L. Cheng, M. E. Harding, D. A. Matthews, P. G.Szalay, CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package. With contributions from A.Asthana, A. A.Auer, R. J.Bartlett, U.Benedikt, C.Berger, D. E.Bernholdt, S.Blaschke, Y. J.Bomble, S.Burger, O.Christiansen, D.Datta, F.Engel, R.Faber, J.Greiner, M.Heckert, O.Heun, M.Hilgenberg, C.Huber, T.-C.Jagau, D.Jonsson, J.Jus\u00e9lius, T.Kirsch, M.-P.Kitsaras, K.Klein, G. M.Kopper, W. J.Lauderdale, F.Lipparini, J.Liu, T.Metzroth, L.Monzel, L. A.M\u00fcck, D. P.O\u2019Neill, T.Nottoli, J.Oswald, D. R.Price, E.Prochnow, C.Puzzarini, K.Ruud, F.Schiffmann, W.Schwalbach, C.Simmons, S.Stopkowicz, A.Tajti, T.Uhl\u00ed\u0159ov\u00e1, J.V\u00e1zquez, F.Wang, J. D.Watts, P. Y. C.Zhang, and X.Zheng, the integral packages MOLECULE (J. Alml\u00f6f and P. R. Taylor), PROPS (P. R. Taylor), ABACUS (T. Helgaker, H. J. Aa. Jensen, P. J\u00f8rgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van W\u00fcllen. For the current version, see: http:\/\/www.cfour.de."},{"key":"2026071606575850200_c29","doi-asserted-by":"publisher","first-page":"214108","DOI":"10.1063\/5.0004837","article-title":"Coupled-cluster techniques for computational chemistry: The CFOUR program package","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c30","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","article-title":"Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen","volume":"90","year":"1989","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c31","doi-asserted-by":"publisher","first-page":"2975","DOI":"10.1063\/1.466439","article-title":"Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties","volume":"100","year":"1994","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c32","doi-asserted-by":"crossref","first-page":"8","DOI":"10.1007\/978-1-4757-0961-2_2","volume-title":"Molecular Spectra and Molecular Structure: IV. Constants of Diatomic Molecules","author":"Huber","year":"1979"},{"key":"2026071606575850200_c33","doi-asserted-by":"publisher","first-page":"124303","DOI":"10.1063\/5.0165769","article-title":"Excited-state van der Waals potential energy surfaces for the NO A2\u03a3+ + CO2 X1\u03a3g+ collision complex","volume":"159","year":"2023","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c34","doi-asserted-by":"publisher","first-page":"279","DOI":"10.1039\/d3fd00162h","article-title":"Inelastic scattering of NO(A2\u03a3+) + CO2: Rotation\u2013rotation pair-correlated differential cross sections","volume":"251","year":"2024","journal-title":"Faraday Discuss."},{"key":"2026071606575850200_c35","doi-asserted-by":"publisher","first-page":"1420","DOI":"10.1103\/physreva.45.1420","article-title":"Absolute optical oscillator strengths for the electronic excitation of atoms at high resolution. II. The photoabsorption of neon","volume":"45","year":"1992","journal-title":"Phys. Rev. A"},{"key":"2026071606575850200_c36","doi-asserted-by":"publisher","first-page":"123203","DOI":"10.1103\/physrevlett.120.123203","article-title":"Polarizability of helium, neon, and argon: New perspectives for gas metrology","volume":"120","year":"2018","journal-title":"Phys. Rev. Lett."},{"key":"2026071606575850200_c37","doi-asserted-by":"publisher","first-page":"074301","DOI":"10.1063\/1.3315418","article-title":"Dipole oscillator strength distributions with improved high-energy behavior: Dipole sum rules and dispersion coefficients for Ne, Ar, Kr, and Xe revisited","volume":"132","year":"2010","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c38","doi-asserted-by":"publisher","first-page":"1917","DOI":"10.1063\/1.479460","article-title":"Polarizabilities and first hyperpolarizabilities of HF, Ne, and BH from full configuration interaction and coupled cluster calculations","volume":"111","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c39","doi-asserted-by":"publisher","first-page":"3753","DOI":"10.1088\/0953-4075\/37\/18\/015","article-title":"First-order relativistic corrections to response properties: The hyperpolarizability of the Ne atom","volume":"37","year":"2004","journal-title":"J.\u00a0Phys. B: At., Mol. Opt. Phys."},{"key":"2026071606575850200_c40","doi-asserted-by":"publisher","first-page":"052816","DOI":"10.1103\/physreva.102.052816","article-title":"Theoretical determination of polarizability and magnetic susceptibility of neon","volume":"102","year":"2020","journal-title":"Phys. Rev. A"},{"key":"2026071606575850200_c41","doi-asserted-by":"publisher","first-page":"553","DOI":"10.1080\/00268977000101561","article-title":"The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors","volume":"19","year":"1970","journal-title":"Mol. Phys."},{"key":"2026071606575850200_c42","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1063\/1.462569","article-title":"Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions","volume":"96","year":"1992","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c43","doi-asserted-by":"publisher","first-page":"10548","DOI":"10.1063\/1.1520138","article-title":"Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al\u2013Ar, and the first row atoms B\u2013Ne revisited","volume":"117","year":"2002","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c44","doi-asserted-by":"publisher","first-page":"4989","DOI":"10.1063\/1.463852","article-title":"M\u00f8ller\u2013Plesset perturbation investigation of the He2 potential and the role of midbond basis functions","volume":"97","year":"1992","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c45","doi-asserted-by":"publisher","first-page":"134106","DOI":"10.1063\/1.4998332","article-title":"The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes","volume":"147","year":"2017","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c46","doi-asserted-by":"publisher","first-page":"1460","DOI":"10.1080\/00268976.2018.1440018","article-title":"Midbond basis functions for weakly bound complexes","volume":"116","year":"2018","journal-title":"Mol. Phys."},{"key":"2026071606575850200_c47","unstructured":"M. H. Alexander , P. J.Dagdigian, H. J.Werner, J.Klos, B.Desrousseaux, G.Raffy, and F.Lique (2023). \u201cHibridon,\u201d Zenodo. https:\/\/doi.org\/10.5281\/zenodo.8064056"},{"key":"2026071606575850200_c48","doi-asserted-by":"publisher","first-page":"3351","DOI":"10.1063\/1.458816","article-title":"Ab initio calculation of the OH (X2\u03a0, A2\u03a3+)+Ar potential energy surfaces and quantum scattering studies of rotational energy transfer in the OH (A2 \u03a3+) state","volume":"93","year":"1990","journal-title":"J.\u00a0Chem. Phys."},{"key":"2026071606575850200_c49","doi-asserted-by":"publisher","first-page":"7366","DOI":"10.1021\/jp811513j","article-title":"Joint experimental theoretical investigation of the lower bound states of the NO(X2\u03a0)-Kr complex","volume":"113","year":"2009","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2026071606575850200_c50","doi-asserted-by":"publisher","first-page":"597","DOI":"10.1038\/nchem.1071","article-title":"Interference structures in the differential cross-sections for inelastic scattering of NO by Ar","volume":"3","year":"2011","journal-title":"Nat. Chem."},{"key":"2026071606575850200_c51","doi-asserted-by":"publisher","first-page":"2202","DOI":"10.1039\/c4sc03842h","article-title":"Steric effects and quantum interference in the inelastic scattering of NO(X) + Ar","volume":"6","year":"2015","journal-title":"Chem. Sci."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0334559\/21076750\/034108_1_5.0334559.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0334559\/21076750\/034108_1_5.0334559.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,16]],"date-time":"2026-07-16T10:58:09Z","timestamp":1784199489000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/165\/3\/034108\/3398558\/Quantum-scattering-of-NO-A2-Ne-Benchmarking-the"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,16]]},"references-count":51,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2026,7,21]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0334559","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2026,7,21]]},"published":{"date-parts":[[2026,7,16]]},"article-number":"034108"}}