X̃2AG-Ã 2B1g conical intersection in the pyrazine cation and its effect on the photoelectron spectrum

L. Seidner; W. Domcke; W. von Niessen

doi:10.1016/0009-2614(93)85176-O

X̃²A_G-Ã ²B_1g conical intersection in the pyrazine cation and its effect on the photoelectron spectrum

L. Seidner
, W. Domcke
, W. von Niessen

TUM Emeriti of Excellence

Technical University of Munich
Technische Universität Braunschweig

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

Abstract

A low-lying conical intersection of the X̃ ²A_g(n^-1) and Ã ²B_1g (π^-1) potential energy surfaces of the pyrazine cation is identified on the basis of ab initio calculations. A four-mode vibronic-coupling model is constructed which accounts for the nonadiabatic dynamics in the pyrazine cation. The model calculation yields a theoretical photoelectron spectrum in good agreement with available He I UV photoelectron spectra.

Original language	English
Pages (from-to)	117-122
Number of pages	6
Journal	Chemical Physics Letters
Volume	205
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(93)85176-O
State	Published - 2 Apr 1993

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title = "{\~X}2AG-{\~A} 2B1g conical intersection in the pyrazine cation and its effect on the photoelectron spectrum",

abstract = "A low-lying conical intersection of the {\~X} 2Ag(n-1) and {\~A} 2B1g (π-1) potential energy surfaces of the pyrazine cation is identified on the basis of ab initio calculations. A four-mode vibronic-coupling model is constructed which accounts for the nonadiabatic dynamics in the pyrazine cation. The model calculation yields a theoretical photoelectron spectrum in good agreement with available He I UV photoelectron spectra.",

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AU - Seidner, L.

AU - Domcke, W.

AU - von Niessen, W.

PY - 1993/4/2

Y1 - 1993/4/2

N2 - A low-lying conical intersection of the X̃ 2Ag(n-1) and Ã 2B1g (π-1) potential energy surfaces of the pyrazine cation is identified on the basis of ab initio calculations. A four-mode vibronic-coupling model is constructed which accounts for the nonadiabatic dynamics in the pyrazine cation. The model calculation yields a theoretical photoelectron spectrum in good agreement with available He I UV photoelectron spectra.

AB - A low-lying conical intersection of the X̃ 2Ag(n-1) and Ã 2B1g (π-1) potential energy surfaces of the pyrazine cation is identified on the basis of ab initio calculations. A four-mode vibronic-coupling model is constructed which accounts for the nonadiabatic dynamics in the pyrazine cation. The model calculation yields a theoretical photoelectron spectrum in good agreement with available He I UV photoelectron spectra.

UR - https://www.scopus.com/pages/publications/0000940357

U2 - 10.1016/0009-2614(93)85176-O

DO - 10.1016/0009-2614(93)85176-O

M3 - Article

AN - SCOPUS:0000940357

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1

ER -

X̃²A_G-Ã ²B_1g conical intersection in the pyrazine cation and its effect on the photoelectron spectrum

Abstract

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