Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Valence Coordinate Contributions to Zero-Point Energy Shifts Due to Hydrogen Isotope Substitutions
Takao OiTakanobu Ishida
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1986 Volume 59 Issue 2 Pages 373-379

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Abstract

The orthogonal approximation method for the zero-point energy (ZPE) developed previously has been applied to analyze the shifts in the ZPE, δ(ZPE), due to monodeuterium substitutions in methane, ethylene, ethane and benzene in terms of elements of F and G matrices. The δ(ZPE) can be expressed with a reasonable precision as a sum of contributions of individual valence coordinates and correction terms consisting of the first-order interactions between the coordinates. A further refinement in the precision is achieved by a set of small number of second-order terms, which can be estimated by a simple procedure.

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