SCF-MOS AND MOLECULAR PROPERTIES OF METHANE

被引：63

作者：

ARRIGHINI, GP

GUIDOTTI, C

MAESTRO, M

MOCCIA, R

SALVETTI, O

机构：

[1] Centra di Chimica Teorica Del C.N.R, Istitulo di Chimica-Fisica, Dell'Universito di Pisa, 56100 Pisa

来源：

JOURNAL OF CHEMICAL PHYSICS | 1968年 / 49卷 / 05期

关键词：

D O I：

10.1063/1.1670388

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：

SCF-MO's of the CH4 molecule have been calculated for the experimental geometry by using bases of up to 39 STO's. The best molecular energy obtained is -40.20452 a.u. The ground-state wavefunctions have been utilized to compute some one-electron properties, viz., the electric octupole moment, the electric field gradient at the protons, and the diamagnetic susceptibility. In addition, the electric polarizability and the paramagnetic susceptibility have been evaluated using a perturbed H-F calculation.

引用

页码：2224 / +

页数：1

共 38 条

[1] CALCULATION OF ELECTRONIC PROPERTIES OF BH4-, CH4 AND NH4+ USING 1-CENTRE SELF-CONSISTENT FIELD WAVE FUNCTIONS
ALBASINY, EL
COOPER, JRA
[J]. PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1963, 82 (526): : 289 - &
[2] HARTREE-FOCK EQUATIONS WITH A PERTURBING FIELD
ALLEN, LC
[J]. PHYSICAL REVIEW, 1960, 118 (01): : 167 - 175
[3] MAGNETIC RESONANCE MOLECULAR-BEAM SPECTRA OF METHANE
ANDERSON, CH
RAMSEY, NF
[J]. PHYSICAL REVIEW, 1966, 149 (01): : 14 - &
[4] MAGNETIC PROPERTIES OF POLYATOMIC MOLECULES .I. MAGNETIC SUSCEPTIBILITY OF H2O,NH3, CH4, H2O2
ARRIGHINI, GP
MAESTRO, M
MOCCIA, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (02) : 882 - +
[5] Electric polarizability of polyatomic molecules
Arrigrini, G. P.
Maestro, M.
Moccia, R.
[J]. CHEMICAL PHYSICS LETTERS, 1967, 1 (05) : 242 - 245
[6] IMPROVED ONE-CENTRE WAVE FUNCTIONS FOR THE HYDROGEN AND METHANE MOLECULES
BISHOP, DM
[J]. MOLECULAR PHYSICS, 1963, 6 (03) : 305 - 315
[7] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH
CADE, PE
HUO, WM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) : 614 - &
[8] DEUTERON QUADRUPOLE COUPLING CONSTANT IN CH3D
CAVES, T
KARPLUS, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (05) : 1670 - &
[9] CORRELATION ENERGY IN CH4 MOLECULE
CLEMENTI, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (02) : 487 - &
[10] SELF-CONSISTENT PERTURBATION THEORY .I. GENERAL FORMULATION AND SOME APPLICATIONS
DIERCKSEN, G
MCWEENY, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) : 3554 - +

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