Jahn-Teller Effect in VCI4

被引：1

作者：

Zhao, K. ^{[1
]}

Hsu, H. -L. ^{[1
]}

Laux, L. ^{[1
]}

Pitzer, R. M. ^{[1
]}

机构：

[1] Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2013年 / 117卷 / 50期

关键词：

RELATIVISTIC EFFECTIVE POTENTIALS; SPIN-ORBIT OPERATORS; CNDO-MO CALCULATION; GAUSSIAN-BASIS SETS; VANADIUM TETRACHLORIDE; ELECTRONIC-STRUCTURE; RAMAN-SPECTRUM; GROUND-STATE; VCL4; PHOTOELECTRON;

D O I：

10.1021/jp4066554

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：

A theoretical study is made of the Jahn-Teller and other properties of vanadium tetrachloride. Relativistic effective core potentials and corresponding valence spin-orbit operators are used with Gaussian atomic orbitals to compute self-consistent-field and spin-orbit configuration-interaction wave functions. Energy-surface parameters, electronic excitation energies, vibronic energy levels, and g factors are computed. Electron correlation is shown to have a substantial effect on the Jahn-Teller properties. As have others, we find the Jahn-Teller effect in VCl4 to be of the dynamic form.

引用

页码：13368 / 13372

页数：5

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