CALCULATION OF ROTATIONAL ENERGY-LEVELS OF CH4 IN SOLID AR

被引：9

作者：

OZAKI, Y

机构：

[1] Department of Chemistry, Nagoya Institute of Technology

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1990年 / 59卷 / 04期

关键词：

crystal field; methane molecule; molecular rotation; rare gas matrix; rotational energy; theory;

D O I：

10.1143/JPSJ.59.1277

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

M. Prager et al. have shown by inelastic neutron scattering that the methane molecules dispersed in solid argon have two sites. It is inferred that the tetrahedral molecule receives not only the octahedral field at one site but the tetrahedral field at the other site. The latter field may be contributed from hcp structure in host atoms. The crystal field analysis is made in 3rd, 4th, and 6th orders using the conventional atom-atom potentials. It is concluded that C3v configuration is dominant in fcc lattice while Td one in hcp lattice. In addition, rotational energy levels are computed in terms of the estimated field parameters. The result is compatible with the observed neutron scattering spectra. © 1990, THE PHYSICAL SOCIETY OF JAPAN. All rights reserved.

引用

页码：1277 / 1284

页数：8

共 15 条

[1]

Andrews L., 1989, CHEM PHYSICS MATRIX

[2] Q-DEPENDENCE OF ROTATIONAL EXCITATIONS OF CH4 MOLECULES IN ARGON [J].