NOVEL MODEL FOR CALCULATING THE INTERMOLECULAR PART OF THE INFRARED-SPECTRUM FOR MOLECULAR-COMPLEXES

被引：98
作者：
ASTRAND, PO
KARLSTROM, G
ENGDAHL, A
NELANDER, B
机构：
[1] Theoretical Chemistry, Lund University, S-221 00 Lund
[2] Thermochemistry, Lund University, S-221 00 Lund
来源：
JOURNAL OF CHEMICAL PHYSICS | 1995年 / 102卷 / 09期
关键词：
D O I：
10.1063/1.468578
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：
An approach for including the intermolecular part of the zero-point vibrational energy in the calculations of intermolecular interactions is presented. The approach is applied to the water complexes of water, ammonia, dimethyl ether, formaldehyde, formamide, acetone and formic acid adopting a model potential. Effects on structure, interaction energy and intermolecular vibration frequencies are discussed. The model is successful in predicting the experimental far infrared spectra, and provides further insights in the assignment of these spectra. © 1995 American Institute of Physics.
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页码：3534 / 3554
页数：21
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