POTENTIAL-ENERGY SURFACES OF CH3+ AND CH3-

被引：59

作者：

KARI, RE

CSIZMADIA, IG

机构：

[1] Lash Miller Chemical Laboratories, Department of Chemistry, University of Toronto, Toronto 5, Ont.

来源：

JOURNAL OF CHEMICAL PHYSICS | 1969年 / 50卷 / 03期

关键词：

D O I：

10.1063/1.1671209

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 possibility of decribing accurate Hartree-Fock energy surfaces for CH3+ and CH3- is discussed. The effect of the inclusion of a d-Gaussian-type function (GTF) on the potential-energy surface is studied using basis sets composed of 52 and 58 GTF.

引用

页码：1443 / +

页数：1

共 7 条

[1] INVESTIGATION OF DOUBLE-MINIMUM POTENTIALS IN MOLECULES [J].

COON, JB ;

NAUGLE, NW ;

MCKENZIE, RD .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1966, 20 (02) :107-&

[2] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[3] NEAR-MOLECULAR HARTREE-FOCK WAVEFUNCTION FOR CH3- [J].

KARI, RE ;

CSIZMADIA, IG .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (12) :4585-+

[4] NEAR-MOLECULAR HARTREE-FOCK WAVEFUNCTION FOR CH3+ [J].

KARI, RE ;

CSIZMADIA, IG .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (05) :1817-+

[5]

MILLIE P, 1968, JAN SAN S

[6] AB INITIO CALCULATIONS OF BARRIERS TO INTERNAL ROTATION OF CH3CH3 CH3NH2 CH3OH N2H4 H2O2 AND NH2OH [J].

PEDERSEN, L ;

MOROKUMA, K .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (10) :3941-&

[7] NONEMPIRICAL SCF CALCULATIONS ON SULFUR ATOM HYDROGEN SULFIDE AND DIHYDROGEN SULFOXIDE [J].

RAUK, A ;

CSIZMADIA, IG .

CANADIAN JOURNAL OF CHEMISTRY-BACK YEAR, 1968, 46 (08) :1205-+

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