An ab initio study on photodissociation of acetone

Citation
D. Liu et al., An ab initio study on photodissociation of acetone, CHEM P LETT, 325(1-3), 2000, pp. 86-92
Citations number
26
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
325
Issue
1-3
Year of publication
2000
Pages
86 - 92
Database
ISI
SICI code
0009-2614(20000721)325:1-3<86:AAISOP>2.0.ZU;2-C
Abstract
CH3COCH3 photodissociation was investigated using the CASSCF energy gradien t techniques. After the acetone molecules are populated in the S-1 state by photoexcitation at 193 nm, the intersystem crossing to the T-1 surface is the most probable pathway for CH3COCH3 (S-1) deactivation. Relaxing to the T-1 state, CH3COCH3 (T-1) first dissociates into H3CO ((2)A') and CH3 ((2)A (2)") products, and then the CH3CO ((2)A') formed further easily dissociate s into CH3 and CO. This stepwise mechanism is consistent with numerous expe riments. (C) 2000 Published by Elsevier Science B.V.