ABINITIO INVESTIGATION OF THE MULTIMODE DYNAMIC JAHN-TELLER EFFECT IN THE X2E1G STATE OF THE BENZENE CATION

被引：60

作者：

EIDING, J

SCHNEIDER, R

DOMCKE, W

KOPPEL, H

VONNIESSEN, W

机构：

[1] UNIV HEIDELBERG,INST PHYS CHEM,W-6900 HEIDELBERG,GERMANY

[2] TECH UNIV BRAUNSCHWEIG,INST PHYS & THEORET CHEM,W-3300 BRAUNSCHWEIG,GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 177卷 / 03期

关键词：

D O I：

10.1016/0009-2614(91)85042-U

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：

Linear Jahn-Teller coupling parameters for the X approximately 2E1g state of C6H6+ and C6D6+ have been determined using beyond-Hartree-Fock ab initio methods. The vibronic structure of the first band of the photoelectron spectrum of benzene has been computed including up to three nonseparable Jahn-Teller-active modes and the totally symmetric C-C stretch mode. The calculated band-shape is in excellent agreement with the best-available photoelectron spectrum. The calculations reveal that the comparatively strong Jahn-Teller activity of the mode nu-8 is hidden in the vibronic spectrum as a consequence of strong mode mixing with lower-frequency modes.

引用

页码：345 / 351

页数：7

共 56 条

[1] [Anonymous], 1977, ADV CHEM PHYS, DOI DOI 10.1002/9780470142554.ch4
[2] Jahn-Teller effect in the vibrational structure of the photoelectron spectrum of benzene
Asbrink, L.
Lindholm, E.
Edqvist, O.
[J]. CHEMICAL PHYSICS LETTERS, 1970, 5 (09) : 609 - 612
[3] Bersuker IB., 1989, VIBRONIC INTERACTION
[4] RADIATIONLESS TRANSITIONS IN EXCITED ELECTRONIC STATES OF THE BENZENE CATION IN THE GAS-PHASE
BRAITBART, O
CASTELLUCCI, E
DUJARDIN, G
LEACH, S
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (24) : 4799 - 4804
[5] ONE-BODY GREENS FUNCTION FOR ATOMS AND MOLECULES - THEORY AND APPLICATION
CEDERBAUM, LS
[J]. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1975, 8 (02) : 290 - 303
[6] VIBRATIONAL STRUCTURE IN PHOTOELECTRON-SPECTRA BY METHOD OF GREENS FUNCTIONS
CEDERBAUM, LS
DOMCKE, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) : 2878 - 2889
[7] EMISSION-SPECTRA OF 7 FLUOROBENZENE CATIONS DYNAMICAL JAHN-TELLER EFFECT IN SYM-C6F3H3+ AND C6F6+
COSSARTMAGOS, C
COSSART, D
LEACH, S
[J]. MOLECULAR PHYSICS, 1979, 37 (03) : 793 - 830
[8] JAHN-TELLER EFFECTS IN SUBSTITUTED BENZENE CATIONS .4. INTERMODE INTERACTIONS AND INTENSITY ANOMALIES IN SYM-TRIFLUOROBENZENE IONS
COSSARTMAGOS, C
LEACH, S
[J]. CHEMICAL PHYSICS, 1980, 48 (03) : 329 - 348
[9] HIGH-RESOLUTION GAS-PHASE EMISSION AND LASER-INDUCED FLUORESCENCE EXCITATION-SPECTRA OF 1,3,5-C6F3H3-H-+ AND 1,3,5-C6F3D3+ - CRITICAL BANDS IN THE JAHN-TELLER EFFECT ANALYSIS
COSSARTMAGOS, C
COSSART, D
LEACH, S
MAIER, JP
MISEV, L
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06) : 3673 - 3687
[10] THE JAHN-TELLER EFFECT IN AROMATIC IONS AND RADICALS
COULSON, CA
GOLEBIEWSKI, A
[J]. MOLECULAR PHYSICS, 1962, 5 (01) : 71 - 84

← 1 2 3 4 5 6 →