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Density functional investigation of the molecular geometries, harmonic vibrational frequencies, singlet‐triplet energy separations, adiabatic ionization potentials, and electron affinities of XY 2 (X = Si, Ge, Sn; Y = F, Cl) systems
Author(s) -
Sicilia Emilia,
Toscano Marirosa,
Mineva Tzonka,
Russo Nino
Publication year - 1997
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/(sici)1097-461x(1997)61:3<571::aid-qua26>3.0.co;2-a
Subject(s) - chemistry , adiabatic process , ionization energy , singlet state , hyperpolarizability , electron affinity (data page) , gaussian , affinities , ionization , molecular orbital , work (physics) , molecule , atomic orbital , atomic physics , density functional theory , molecular physics , electron , computational chemistry , polarizability , physics , quantum mechanics , excited state , ion , stereochemistry , organic chemistry
The geometrical and spectroscopic parameters of SiF 2 , SiCl 2 , GeF 2 , GeCl 2 , SnF 2 , and SnCl 2 were determined using the linear combination of Gaussian‐type orbitals‐local spin density (LCGTO‐LSD) method and employing both the local (LSD) and nonlocal functionals (NLSD) for the exchange‐correlation energy. A general good agreement with available experimental information and with previous high‐level correlated computations was found. Data on cations and anions are reported for the first time and can be used, together with those on neutral systems, to stimulate future and desirable experimental work on this significant class of molecules. © 1997 John Wiley & Sons, Inc.