ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Local (LSD) and nonlocal (NLSD) spin density calculations using different exchangecorrelation functionals have been performed to determine equilibrium geometries, harmonic vibrational frequencies (ωe), ionization potentials (IP), electron affinities (EA), dipole moments (μ), and singlet-triplet energy gaps (Δ EST) of SiH2, GeH2, and SnH2. Geometrical structures as well as vibrational frequencies are in agreement with the available experimental data and compare favorably with the most sophisticated postHartree-Fock computations performed until now. Both computed IPS (9.15 and 9.25 eV for SiH2 and GeH2, respectively) and EA of SiH2 (1.17 eV) compare favorably with experimental data (9.17, 9.21, and 1.2 eV). Accurate values are obtained also for singlet-triplet energy gaps. We report for the first time the electron affinities of all neutral systems and the spectroscopic constants of the cations and anions. © 1995 John Wiley & Sons, Inc.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560560604
