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A Theoretical Study...
A Theoretical Study of Semiclassic Models : Toward a Quantum Mechanical Representation of Chemical Processes
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Crespo, R. (author)
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Piqueras, M-C (author)
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Aullo, J. M. (author)
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- Tapia, Orlando (author)
- Uppsala universitet,Institutionen för fysikalisk och analytisk kemi
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(creator_code:org_t)
- 2010-11-23
- 2011
- English.
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In: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 111:2, s. 263-271
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- energy conservation models
- quantum catalysts
- chemical quantum states
- hydrogen Bose-Einstein condensates
- collision states
- Chemistry
- Kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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