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

Authors
PAPPALARDO RR REGUERO M ROBB MA FRISH M
Citation
Rr. Pappalardo et al., CALCULATION OF SOLVATOCHROMIC SHIFTS USING MC-SCF THEORY - THE N-PI-ASTERISK TRANSITION OF ACETONE, Chemical physics letters, 212(1-2), 1993, pp. 12-17
Citations number
32
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
212
Issue
1-2
Year of publication
1993
Pages
12 - 17
Database
ISI
SICI code
0009-2614(1993)212:1-2<12:COSSUM>2.0.ZU;2-L
Abstract
The solvatochromic shift of the n-pi transition of acetone is compute d using the MC-SCF method using a continuum representation of the solv ent 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 e xperimental trends and semi-empirical studies.