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TRANSFERABILITY OF DIPOLE-MOMENT DERIVATIVES - GENERAL-METHOD FOR THE CALCULATION OF ABSOLUTE ROTATIONAL CONTRIBUTIONS

被引：11
作者：
SMIT, WMA
BODE, JHG
VANSTRATEN, AJ
机构：
[1] Analytical Chemistry Laboratory, University of Utrecht, 3522 AD Utrecht
来源：
JOURNAL OF MOLECULAR SPECTROSCOPY | 1979年 / 75卷 / 03期
关键词：
D O I：
10.1016/0022-2852(79)90093-6
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：
A general method for the calculation of absolute rotational corrections for the dipole moment derivatives is given based on the definition of pure geometrical distortions. The method is generally valid and allows the rotational contributions to be calculated for all modes of any molecule. The relation between absolute and relative corrections is discussed and the method is demonstrated by calculating the rotational corrections for a few asymmetrical molecules. © 1979.
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页码：485 / 494
页数：10
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