AB-INITIO CALCULATION OF HARMONIC FORCE CONSTANTS .2. APPLICATION TO GAUSSIAN WAVEFUNCTIONS FOR H2+

被引：23

作者：

BISHOP, DM

MACIAS, A

机构：

[1] Department of Chemistry, University of Ottawa, Ottawa, Ont.

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 51卷 / 11期

关键词：

D O I：

10.1063/1.1671894

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 method of Bishop and Randič for evaluating force constants by direct differentiation and using only the ground-state wavefunction for the molecule in its equilibrium configuration is extended so as to handle wavefunctions built from a nonorthogonal basis set. The results are applied to a series of Gaussian wavefunctions for H2+.

引用

页码：4997 / &

共 7 条

[1] ALLAVENA M, 1963, J CHEM PHYS, P1199
[2] AB INITIO CALCULATION OF HARMONIC FORCE CONSTANTS
BISHOP, DM
RANDIC, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (06) : 2480 - +
[3] ELECTRONIC CALCULATION ON NH3 HARMONIC FORCE CONSTANTS, INFRARED AND ULTRAVIOLET SPECTRA
BRATOZ, S
ALLAVENA, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (09) : 2138 - &
[4] Bratoz S., 1958, COLLOQ INT CENTRE NA, V82, P287
[5] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I.
GERRATT, J
MILLS, IM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) : 1719 - &
[6] LCAO-MO-SCF CALCULATIONS USING GAUSSIAN BASIS FUNCTIONS .2. BEH2
KAUFMAN, JJ
SACHS, LM
GELLER, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (10) : 4369 - &
[7] ELECTRON ENERGY FOR H2+ IN GROUND STATE
WIND, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (07) : 2371 - &

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