Ab initio MRSD-CI calculations of the ground and the two lowest-lying excited states of pyrene

Authors
Bito, Y Shida, N Toru, T
Citation
Y. Bito et al., Ab initio MRSD-CI calculations of the ground and the two lowest-lying excited states of pyrene, CHEM P LETT, 328(3), 2000, pp. 310-315
Citations number
34
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
328
Issue
3
Year of publication
2000
Pages
310 - 315
Database
ISI
SICI code
0009-2614(20000929)328:3<310:AIMCOT>2.0.ZU;2-W
Abstract
The ground and the two lowest-lying excited states of pyrene were studied u sing pi-CASSCF and pi-MRSD-CI calculations. The results show that the multi reference effect is crucial in predicting the correct order of the two lowe st-lying singlet excited states, the 1(1)B(2u)(S-1) and the 1(1)B(3u)(S-2) states. The calculated excitation energies from So to SI and from S-0 to S- 2 are 3.97 and 4.60 eV, respectively, which are about 120% of the experimen tal values. Various levels of the calculations are presented to analyze the electron correlation effects. (C) 2000 Elsevier Science B.V.