Geometries and vibrational frequencies for calcium and strontium radical salts of C5H5, C5H4CH3, C4H4N, and BH4

Authors
Chan, WT Hamilton, IP
Citation
Wt. Chan et Ip. Hamilton, Geometries and vibrational frequencies for calcium and strontium radical salts of C5H5, C5H4CH3, C4H4N, and BH4, CHEM P LETT, 316(1-2), 2000, pp. 171-175
Citations number
11
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
316
Issue
1-2
Year of publication
2000
Pages
171 - 175
Database
ISI
SICI code
0009-2614(20000107)316:1-2<171:GAVFFC>2.0.ZU;2-P
Abstract
Geometries and vibrational frequencies for the ground states of a variety o f metal-ligand alkaline earth radical salts of calcium and strontium are co mputed using the B3LYP density functional method with 6-31 + + G** and DZVP basis sets. We consider the ring ligands C5H5, C5H4CH3, and C4H4N, and the tridentate ligand BH4 that have been studied in the gas phase. (C) 2000 El sevier Science B.V. All rights reserved.