A FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL OF MOLECULAR STRUCTURE .4. HYDROCARBONS

被引：135

作者：

FROST, AA

ROUSE, RA

机构：

[1] Department of Chemistry, Northwestern University, Evanston, Illinois.

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1968年 / 90卷 / 08期

关键词：

D O I：

10.1021/ja01010a007

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The FSGO model is applied to a series of hydrocarbons: methane, ethane, ethylene, acetylene, and cyclopropane. Bond lengths and bond angles are obtained with an average absolute deviation of 1.7 and 1.0%, respectively, from observed values. The barrier to internal rotation of ethane is calculated. © 1968, American Chemical Society. All rights reserved.

引用

页码：1965 / &

共 13 条

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[2] NON-EMPIRICAL LCAO-MO-SCF-CI CALCULATIONS ON ORGANIC MOLECULES WITH GAUSSIAN TYPE FUNCTIONS .I. INTRODUCTORY REVIEW AND MATHEMATICAL FORMALISM
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[4] FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL OF MOLECULAR STRUCTURE .2. 1- AND 2-ELECTRON-PAIR SYSTEMS
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[5] FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL OF MOLECULAR STRUCTURE .I. COMPUTATIONAL PROCEDURE . LIH AS AN EXAMPLE
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[6] A FLOATING SPHERICAL GAUSSIAN ORBITAL MODEL OF MOLECULAR STRUCTURE .3. FIRST-ROW ATOM HYDRIDES
FROST, AA
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1968, 72 (04) : 1289 - &
[7] INORGANIC STEREOCHEMISTRY
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[8] ELECTRON CORRELATION AND MOLECULAR SHAPE
GILLESPIE, RJ
[J]. CANADIAN JOURNAL OF CHEMISTRY, 1960, 38 (06) : 818 - 826
[9] INTERNAL BARRIER IN ETHANE
LIDE, DR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1958, 29 (06) : 1426 - 1427
[10] CALCULATION OF BARRIER TO INTERNAL ROTATION IN ETHANE WITH IMPROVED EXPONENTIAL WAVEFUNCTIONS
PITZER, RM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (03) : 965 - &

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