Harmonic and anharmonic contributions to parity-violating vibrational frequency difference between enantiomers of chiral molecules

被引：16

作者：

Barone, V

Viglione, RG

机构：

[1] Univ Naples Federico II, Dipartimento Chim, I-80126 Naples, Italy

[2] Univ Salerno, Dipartimento Chim, I-84081 Baronissi, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 23期

关键词：

D O I：

10.1063/1.2137719

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A general perturbative procedure for the computation of harmonic and anharmonic contributions to parity-violating vibrational shifts is introduced and applied to PHBrF and AsHBrF. The results point out the importance of both diagonal and off-diagonal anharmonic contributions and indicate that some parity-violating shift of AsHBrF approaches the resolution forecasted for next generation experiments. The proposed approach is sufficiently general and computationally effective to allow studies of similar and larger molecular systems. (c) 2005 American Institute of Physics.

引用

页数：5

共 61 条

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