DENSITY-FUNCTIONAL PSEUDOPOTENTIAL STUDIES OF MOLECULAR GEOMETRIES, VIBRATIONS, AND BINDING-ENERGIES

被引:90
作者
CHEN, H
KRASOWSKI, M
FITZGERALD, G
机构
[1] Cray Research Inc., Eagan
关键词
D O I
10.1063/1.464479
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
This paper presents density functional calculations of structural and electronic properties of molecules by the use of ab initio pseudopotentials and the linear combination of Gaussian-type orbitals optimized by simulated annealing. A comprehensive study was carried out for various molecules whose constituent atoms cover a major portion of the Periodic Table from H to Po except for atoms in the lanthanum group. Bond distances, vibrational frequencies, and binding energies are obtained and compared with available experimental results and all-electron calculations. We find that, in general, pseudopotential bond distances are within 0.1 angstrom of experimental and all-electron results, and relative uncertainties of vibrational frequencies are, on the average, less than 12%. For binding energies, pseudopotential results agree well with corresponding all-electron results. For most cases, nonlocal gradient corrections to the local density approximation significantly improve both pseudopotential and all-electron binding energies.
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页码:8710 / 8717
页数:8
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