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

[21] PERTURBED SCF MO CALCULATIONS . ELECTRICAL POLARIZABILITY AND MAGNETIC SUSCEPTIBILITY OF HF H2O NH3 AND CH4
MOCCIA, R
[J]. THEORETICA CHIMICA ACTA, 1967, 8 (03): : 192 - &
[22] 1-CENTER BASIS SET SCF MOS .I. HF, CH4, + SIH4
MOCCIA, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (08) : 2164 - &
[23] MOLECULAR SCF CALCULATIONS ON CH4 C2H2 C2H4 C2H6 BH3 B2H6 NH3 AND HCN
PALKE, WE
LIPSCOMB, WN
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1966, 88 (11) : 2384 - &
[24] OPTIMIZED MOLECULAR ORBITAL WAVEFUNCTIONS FOR METHANE CONSTRUCTED FROM A MINIMUM BASIS SET
PITZER, RM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (12) : 4871 - &
[25] RAMSEY NF, 1956, MOLECULAR BEAMS
[26] GAUSSIAN BASIS SCF CALCULATIONS FOR OH- H2O NH3 AND CH4
RITCHIE, CD
KING, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) : 564 - &
[27] A ONE-CENTER WAVE FUNCTION FOR THE METHANE MOLECULE
SATURNO, AF
PARR, RG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1960, 33 (01) : 22 - 27
[28] OCTOPOLE MOMENT OF METHANE
SINAI, JJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (12) : 3596 - &
[29] ELECTRONIC WAVEFUNCTION FOR GROUND STATE OF METHANE
SINAI, JJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (06) : 1575 - &
[30] MANY-ELECTRON THEORY OF ATOMS AND MOLECULES
SINANOGLU, O
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1961, 47 (07) : 1217 - &

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