CALCULATION OF SOLVATOCHROMIC SHIFTS USING MC-SCF THEORY - THE N-PI-ASTERISK TRANSITION OF ACETONE

被引：33

作者：

PAPPALARDO, RR ^{[1
]}

REGUERO, M ^{[1
]}

ROBB, MA ^{[1
]}

FRISH, M ^{[1
]}

机构：

[1] LORENTZIAN INC, N HAVEN, CT 06473 USA

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 212卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(93)87100-H

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：

The solvatochromic shift of the n-pi* transition of acetone is computed using the MC-SCF method using a continuum representation of the solvent with an elipsoidal cavity. Provided the solvent molecules are not allowed to relax in the field of the excited state, in accordance with the Franck-Condon principle, one obtains qualitative agreement with experimental trends and semi-empirical studies.

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页码：12 / 17

页数：6

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