Matrix effects on the geometry of CaF2 -: a consequence of polarization effects?

被引：6

作者：

Sugarman, R ^{[1
]}

Wilson, M ^{[1
]}

Madden, PA ^{[1
]}

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

来源：

CHEMICAL PHYSICS LETTERS | 1999年 / 308卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(99)00610-7

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 structural and vibrational properties of an isolated CaF2 molecule are compared with those calculated for a CaF2 molecule in an Ar matrix. A polarizable ionic interaction model is shown to describe the molecule rather well and to account for the matrix effects on the molecular properties which are apparent when spectroscopic results for the gas-phase and matrix are compared. The polarization of the Ca2+ cation and of the Ar atoms are shown to be crucial effects in stabilizing a non-linear CaF2 configuration in the matrix. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：509 / 515

页数：7

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