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

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

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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 - Domcke, W.

AU - von Niessen, W.

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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.

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JO - Chemical Physics Letters

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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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