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

Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

25 Zitate (Scopus)

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.

Originalsprache	Englisch
Seiten (von - bis)	117-122
Seitenumfang	6
Fachzeitschrift	Chemical Physics Letters
Jahrgang	205
Ausgabenummer	1
DOIs	https://doi.org/10.1016/0009-2614(93)85176-O
Publikationsstatus	Veröffentlicht - 2 Apr. 1993

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10.1016/0009-2614(93)85176-O

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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.",

author = "L. Seidner and W. Domcke and {von Niessen}, W.",

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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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