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Electronic structure and photoelectron spectra of Sb 2 and Sb 4 from local‐spin‐density calculations. Model potential for Sb
Author(s) -
Musolino V.,
Toscano M.,
Russo N.
Publication year - 1990
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540110804
Subject(s) - spectral line , molecule , electronic structure , x ray photoelectron spectroscopy , chemistry , density functional theory , atom (system on chip) , complement (music) , atomic physics , computational chemistry , materials science , molecular physics , physics , nuclear magnetic resonance , quantum mechanics , organic chemistry , computer science , embedded system , biochemistry , complementation , phenotype , gene
The geometry, electronic structure, and photoelectron spectra of Sb 2 and Sb 4 have been investigated employing the LCGTO‐MP‐LSD method. For both molecules the geometrical and spectroscopic constants computed using the VWN potential are in very good agreement with the available experimental data. The HeI photoelectron spectra were computed with different potentials (X α , GL, HL, BH, and VWN). The calculated spectra are in excellent agreement with the experimental ones and the use of the VWN potential gives the most accurate results. The reliable results for molecules complement those for the Sb atom and show that the proposed LSD Model Potential is able to give an accurate description of the structural and spectroscopic properties of the title molecules.