The nature of the S1/S0 conical intersection of fulvene

被引：14

作者：

Deeb, Omar

Cogan, Semyon

Zilberg, Shmuel ^{[1
]}

机构：

[1] Hebrew Univ Jerusalem, Dept Phys Chem, IL-91904 Jerusalem, Israel

[2] Hebrew Univ Jerusalem, Farkas Ctr Light Induced Proc, IL-91904 Jerusalem, Israel

[3] Al Quds Univ, Dept Chem & Chem Technol, Abu Dies, Israel

来源：

CHEMICAL PHYSICS | 2006年 / 325卷 / 02期

基金：

以色列科学基金会;

关键词：

fulvene; cis-trans isomerization; conical intersection;

D O I：

10.1016/j.chemphys.2005.12.033

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：

An S-1/S-0 conical intersection of fulvene is located with the help of the Longuet-Higgins sign change theorem. Its nature is related to the fact that this conical intersection is surrounded by two minima and two transition states between them. There are two distinct isomerization reactions around the exocyclic double bond, each characterized by a different transition state. The coordinates leading to the conical intersection are constructed by combinations of these two reaction coordinates. The possible existence of two separate conical intersections, the second occurring upon scission of the exocyclic CC double bond, is discussed. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：251 / 256

页数：6

共 23 条

[1] The Jahn-Teller and related effects in the cyclopentadienyl radical.: I.: The ab initio calculation of spectroscopically observable parameters [J].