A theoretical characterization of the ground state of LiC, LiC+ and LiC-

Authors
Machado, FBC Bravo, R Roberto-Neto, O
Citation
Fbc. Machado et al., A theoretical characterization of the ground state of LiC, LiC+ and LiC-, THEOCHEM, 464(1-3), 1999, pp. 7-14
Citations number
17
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
01661280 → ACNP
Volume
464
Issue
1-3
Year of publication
1999
Pages
7 - 14
Database
ISI
SICI code
0166-1280(19990518)464:1-3<7:ATCOTG>2.0.ZU;2-4
Abstract
Potential energy curves, dipole moment functions and spectroscopic constant s for the ground state of LiC, LiC+ and LiC- are reported using a multirefe rence configuration interaction approach. The core-valence correlation effe cts in the properties were also investigated. For the first time, the adiab atic ionization potential and the electronic affinity of LiC were calculate d including core-valence effects and found to be 7.73 and 0.23 eV, respecti vely. (C) 1999 Elsevier Science B.V. All rights reserved.