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Elementos da dinâmica química ao nível da teoria variacional do estado de transição com correções interpoladas

1999; Brazilian Chemical Society; Volume: 22; Issue: 5 Linguagem: Inglês

10.1590/s0100-40421999000500018

1678-7064

Orlando Roberto‐Neto,

Various Chemistry Research Topics

In this article are presented some fundamental elements of the conventional and of the variational transition state theories which are needed to carried out calculations of semi-classical chemical dynamics. Some important bottlenecks in building reliable potential energy surfaces using electronic structure calculations are also discussed. It is put emphasis on the methodology of the variational transition state theory with interpolated corrections (VTST-IC), and its application in the calculations of the rate constants and of the kinetic isotope effect (KIE) of CH4 + Cl « CH3 + HCl reaction.