A Theoretical Study of Semiclassic Models: Toward a Quantum Mechanical Representation of Chemical Processes
2011 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 111, no 2, 263-271 p.Article in journal (Refereed) Published
CASPT2 level of theory and aug-cc-pV6Z atomic basis set for hydrogen and 6 base states is sufficient to accurately reproduce the historical calculations of Kolos-Wolniewicz for H-2(1) Sigma(+)(g) potential energy curve. We found that for H + H process experimental and adiabatic theory results are contradictory. By analyzing different levels of semiclassic theory, we identify the nature of the failure. We propose an approximate scheme that may bridge semiclassic to QM model.
Place, publisher, year, edition, pages
2011. Vol. 111, no 2, 263-271 p.
energy conservation models, quantum catalysts, chemical quantum states, hydrogen Bose-Einstein condensates, collision states
IdentifiersURN: urn:nbn:se:uu:diva-143672DOI: 10.1002/qua.22646ISI: 000285311400008OAI: oai:DiVA.org:uu-143672DiVA: diva2:390963