1 1Bu-21Ag conical intersection in trans-butadiene:: ultrafast dynamics and optical spectra

被引：70

作者：

Krawczyk, RP

Malsch, K

Hohlneicher, G

Gillen, RC

Domcke, W

机构：

[1] Univ Cologne, Inst Chem Phys, D-50939 Cologne, Germany

[2] Univ Dusseldorf, Inst Theoret Chem, D-40225 Dusseldorf, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00248-7

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 potential-energy functions of the 1 B-1(u) and 2 (1)A(g) excited valence states of trans-buradiene have been characterised by the CASPT2 method. Based on these ah initio data, a vibronic-coupling model describing the conical intersection of the 1 B-1(u) and 2 (1)A(g) states has been constructed. UV resonance-Raman and absorption spectra have been calculated, employing the time-dependent approach. The time-dependent wave-packet calculations reproduce the expected ultrafast (approximate to 30 fs) radiationless decay of the optically bright 1 B-1(u) state into the dark 2 (1)A(g) state. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：535 / 541

页数：7

共 34 条

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ANDERSSON K, 1995, MOLCAS VERSION 3

[2] AN MCSCF STUDY OF THE LOW-LYING STATES OF TRANS-BUTADIENE [J].