Variational transition-state theory
摘要：
In recent years our research group has made a systematic effort to study the validity of transition state theory (TST). We have found that the conventional theory is sometimes remarkably accurate, but in many other cases it leads to large errors. Fortunately we have found that a much more reliable theory that has many of the advantages of conventional TST can also be formulated, and it can be applied to practical problems with an effort that is much closer to that required for conventional transition state theory than to that required for quantal dynamics calculations. The two most important features in the improved approach to transition state theory state theory are the variational determination of the transition state and the incorporation of tunneling contributions by multidimensional semiclassical approximations. 13 refs.
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关键词：
inorganic, organic, physical and analytical chemistry classical and quantum mechanics, general physics chemical reaction kinetics variational methods p codes tunnel effect computer codes kinetics reaction kinetics 400201* -- chemical & physicochemical properties theoretical & mathematical physics-- classical & quantum mechanics
DOI：
10.1021/ar50156a002
被引量：
年份：
1980
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