Importance of nonseparability in quantum mechanical transition-state theory
نویسندگان
چکیده
منابع مشابه
Quantum mechanical transition state theory and tunneling corrections
An efficient implementation of the quantum mechanical transition state theory recently proposed by Hansen and Andersen @J. Chem. Phys. 101, 6032 ~1994!; J. Phys. Chem. 100, 1137 ~1996!# is presented. Their method approximates the flux–flux autocorrelation function by using short-time information to fit an assumed functional form ~with physically correct properties!. The approach described here ...
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ژورنال
عنوان ژورنال: Accounts of Chemical Research
سال: 1976
ISSN: 0001-4842,1520-4898
DOI: 10.1021/ar50104a005