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Spectroscopic constants of SiH 2 , GeH 2 , SnH 2 , and their cations and anions from density functional computations
Author(s) -
Mineva Tzonka,
Russo Nino,
Sicilia Emilia,
Toscano Marirosa
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560604
Subject(s) - chemistry , electron affinity (data page) , ionization energy , singlet state , dipole , atomic physics , density functional theory , ionization , computational chemistry , ion , molecule , physics , excited state , organic chemistry
Local ( LSD ) and nonlocal ( NLSD ) spin density calculations using different exchangecorrelation functionals have been performed to determine equilibrium geometries, harmonic vibrational frequencies (ω e ), ionization potentials ( IP ), electron affinities ( EA ), dipole moments (μ), and singlet‐triplet energy gaps (Δ E ST ) of SiH 2 , GeH 2 , and SnH 2 . 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 SiH 2 and GeH 2 , respectively) and EA of SiH 2 (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.