A calculation of the ground state of H2O using a minimal basis set

被引：8

作者：

Andriessen, J. ^{[1
]}

机构：

[1] Tech Hogesch, Lab Tech Nat, Delft, Netherlands

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 04期

关键词：

D O I：

10.1016/0009-2614(69)80044-8

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：

The approximate Hartree-Fock SCF wavefunction with a minimal basis set gives a good prediction of geometry, binding energy and dipole moment of the water molecule.

引用

页码：257 / 258

页数：2

共 5 条

[1] APPROXIMATE HARTREE-FOCK WAVEFUNCTIONS ONE-ELECTRON PROPERTIES AND ELECTRONIC STRUCTURE OF WATER MOLECULE [J].

AUNG, S ;

PITZER, RM ;

CHAN, SI .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) :2071-+

[2]

BARNETT MP, 1963, METHODS COMPUTATIONA, V2, P95

[3] MOLECULAR CALCULATIONS .1. LCAO MO SELF-CONSISTENT FIELD TREATMENT OF THE GROUND STATE OF H2O [J].

ELLISON, FO ;

SHULL, H .

JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (12) :2348-2357

[4] LIGAND ENDOR OF MN++ IN LA2MG3(NO3)12.24H2O [J].

VANORMONDT, D ;

VISSER, H .

PHYSICS LETTERS A, 1968, A 26 (08) :343-+

[5]

VANORMONDT D, 1968, THESIS TECHNISCHE HO

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