ELECTRIC-DIPOLE MOMENT DERIVATIVES FOR PH3, PD3, CH3F, CD3F, CH3CL, AND CD3CL COMPUTED BY THE DENSITY FUNCTIONAL METHOD

被引：25
|
作者：
CHONG, DP
PAPOUSEK, D
机构：
[1] Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, 10764
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 1992年 / 155卷 / 01期
关键词：
D O I：
10.1016/0022-2852(92)90556-4
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
The first and second derivatives of the electric dipole moments along the symmetry coordinates were computed for PH3, PD3, CH3F, CD3F, CH3Cl, and CD3Cl by means of the deMon density functional program [A. St-Amant and D. R. Salahub, Chem. Phys. Lett.169, 387-392 (1990)]. The results agree well with the available experimental data. © 1992.
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页码：167 / 176
页数：10
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