APPROXIMATE SELF-CONSISTENT MOLECULAR-ORBITAL THEORY .6. INDO CALCULATED EQUILIBRIUM GEOMETRIES

被引：148

作者：

GORDON, MS

POPLE, JA

机构：

[1] Department of Chemistry, Carnegie-Mellon University, Pittsburgh

[2] Department of Chemistry, Iowa State University, Ames

来源：

JOURNAL OF CHEMICAL PHYSICS | 1968年 / 49卷 / 10期

关键词：

D O I：

10.1063/1.1669925

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 INDO (intermediate neglect of differential overlap) self-consistent theory has been used to calculate equilibrium geometries for a series of small polyatomic molecules with one or two polyvalent atoms (carbon, nitrogen, or oxygen). The results are compared with experimental data where available.

引用

收藏

页码：4643 / &

相关论文

共 15 条

[1] GEOMETRY OF MOLECULES .3. F2O LI2O FOH LIOH [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (10) :3682-+

[2] BARRIER TO INTERNAL ROTATION IN ETHANE [J].

CLEMENTI, E ;

DAVIS, DR .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (07) :2593-+

[3] ORIGIN OF ROTATIONAL BARRIERS .2. METHYLAMINE AND IMPROVED WAVEFUNCTIONS FOR HYDROGEN PEROXIDE [J].

FINK, WH ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2276-&

[4] INTERNAL ROTATION BARRIERS FOR HYDRAZINE AND HYDROXYLAMINE FROM AB INITIO LCAU-MO-SCF WAVEFUNCTIONS [J].

FINK, WH ;

PAN, DC ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (03) :895-&

[5] ORIGIN OF ROTATIONAL BARRIERS .I. MANY-ELECTRON MOLECULAR ORBITAL WAVEFUNCTIONS FOR ETHANE METHYL ALCOHOL AND HYDROGEN PEROXIDE [J].

FINK, WH ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (06) :2261-&

[6] QUANTUM VARIATIONAL CALCULATIONS FOR A RANGE OF CH2 CONFIGURATIONS [J].

FOSTER, JM ;

BOYS, SF .

REVIEWS OF MODERN PHYSICS, 1960, 32 (02) :305-307

[7] LCAO-SCF COMPUTATIONS FOR HYDROGEN PEROXIDE [J].

KALDOR, U ;

SHAVITT, I .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) :1823-&

[8] CALCULATION OF GEOMETRICAL STRUCTURE OF SOME AHN MOLECULES [J].

KRAUSS, M .

JOURNAL OF RESEARCH OF THE NATIONAL BUREAU OF STANDARDS SECTION A-PHYSICS AND CHEMISTRY, 1964, A 68 (06) :635-+

[9] ON INTERNAL ROTATION POTENTIAL IN H2O2 [J].

PALKE, WE ;

PITZER, RM .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (10) :3948-&

[10] 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-&