A Theoretical Study of Semiclassic Models : Toward a Quantum Mechanical Representation of Chemical Processes

• 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.

Ämnesord

NATURVETENSKAP  -- Kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)

Nyckelord

energy conservation models

quantum catalysts

chemical quantum states

hydrogen Bose-Einstein condensates

collision states

Chemistry

Kemi

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