Quantum mechanical transition state theory and tunneling corrections
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: The Journal of Chemical Physics
سال: 1999
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.478304