DFT study on structures and vibrational frequencies of (CS2)(2)(-)

Authors
Zhang, SW Zhang, CG Yu, YT Mao, BZ He, FC
Citation
Sw. Zhang et al., DFT study on structures and vibrational frequencies of (CS2)(2)(-), CHEM P LETT, 304(3-4), 1999, pp. 265-270
Citations number
18
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
304
Issue
3-4
Year of publication
1999
Pages
265 - 270
Database
ISI
SICI code
0009-2614(19990430)304:3-4<265:DSOSAV>2.0.ZU;2-R
Abstract
The B3LYP method was employed to study the structures and vibrational frequ encies of (CS2)(2)(-) at the 6-31 + G(d) level of theory. We found five sta ble structures, including two ion-molecule complexes and three chemical com pounds. The most stable structure has D-2h symmetry and an energy similar t o 16.58 kcal/mol lower than the sum of the energies of CS2 and CS2-. (C) 19 99 Elsevier Science B.V. All rights reserved.