JAHN-TELLER EFFECT OF THE 2E2G LEVEL OF CHEMISORBED BENZENE

被引：13

作者：

EIDING, J ^{[1
]}

DOMCKE, W ^{[1
]}

HUBER, W ^{[1
]}

STEINRUCK, HP ^{[1
]}

机构：

[1] TECH UNIV MUNICH,DEPT PHYS E20,W-8046 GARCHING,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 180卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(91)87129-Y

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：

It is shown that the characteristic double-peak structure of the 2e2g band in the photoelectron spectra of C6H6 and C6D6 chemisorbed on metal surfaces arises from a fairly strong intramolecular multi-mode dynamical Jahn-Teller effect. An ab initio treatment of the multi-mode Jahn-Teller effect in the isolated 2e2g hole state of free benzene yields, after suitable broadening, a quantitative description of the band shape observed in the photoelectron spectra. In gas-phase benzene, the strong Jahn-Teller activity of the 2e2g hole state is concealed by its overlapping and strong pseudo-Jahn-Teller coupling with the adjacent 1a2u hole state.

引用

页码：133 / 138

页数：6

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