METHODS AND PROGRAMS FOR ANALYTICAL ACCOUNT OF CHANGES IN MOLECULAR-ENERGY IN CRYSTALS WITH HYDROGEN-BONDS AND FOR CALCULATION OF THEIR SPECTRA

被引：2

作者：

SIVCHIK, VV

机构：

[1] B.I. Stepanov Institute of Physics, BSSR Academy of Sciences, 220602 Minsk

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1990年 / 219卷

关键词：

D O I：

10.1016/0022-2860(90)80066-S

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：

The present paper considers the hierarchy of models for describing the vibrations in crystals with H-bonds. For each model a new method has been developed for determining the potential energy, which makes it possible to take into account the influence of intermolecular interactions (including H-bonds) on the changes in the energy of the molecule as it goes from the gaseous to the crystal state. An original program has been developed. Calculations for the δ-D-glucose havv been made. © 1990.

引用

页码：263 / 268

页数：6

共 32 条

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