✦ LIBER ✦
X̃2AG—Ã 2B1g conical intersection in the pyrazine cation and its effect on the photoelectron spectrum
✍ Scribed by L. Seidner; W. Domcke; W. von Niessen
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 493 KB
- Volume
- 205
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A low-lying conical intersection of the % *AJ n-I ) and A *B,,(x-' ) 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 1 UV photoelectron spectra.