A COMPARISON OF SELECTED FORCE-CONSTANTS DERIVED FROM ABINITIO SCF CALCULATIONS ON BETA-HYDROXYACROLEIN - ACROLEIN, PERFORMIC ACID, AND FORMIC-ACID

被引：6

作者：

BOCK, CW ^{[1
]}

TRACHTMAN, M ^{[1
]}

GEORGE, P ^{[1
]}

机构：

[1] UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19104

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1981年 / 2卷 / 02期

关键词：

D O I：

10.1002/jcc.540020208

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：182 / 187

页数：6

共 16 条

[1] Energy component analysis of rotational barriers [J].

Allen, L. C. .

CHEMICAL PHYSICS LETTERS, 1968, 2 (08) :597-601

[2] ABINITIO STUDY OF THE GEOMETRIES, ANHARMONIC-FORCE FIELDS AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS-FORMIC AND TRANS-FORMIC ACID [J].

BOCK, CW ;

TRACHTMAN, M ;

GEORGE, P .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1980, 80 (01) :131-144

[3] ABINITIO STUDY OF THE STRUCTURE, IN-PLANE HARMONIC FORCE-FIELD, AND FUNDAMENTAL VIBRATION FREQUENCIES OF CIS-ACROLEIN AND TRANS-ACROLEIN [J].

BOCK, CW ;

GEORGE, P ;

TRACHTMAN, M .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 78 (02) :298-308

[4]

BOCK CW, J MOL SPECTROSC

[5] INTRAMOLECULAR HYDROGEN-BOND IN MALONALDEHYDE AS DETERMINED BY X-RAY PHOTOELECTRON-SPECTROSCOPY [J].

BROWN, RS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (16) :5497-5499

[6] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[7] ATTRACTIVE-DOMINANT AND REPULSIVE-DOMINANT HYDROCARBON REACTIONS [J].

GEORGE, P ;

BOCK, CW ;

TRACHTMAN, M ;

BRETT, AM .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 13 (03) :271-295

[8]

GEORGE P, UNPUBLISHED

[9]

GEORGE P, 1980, J COMPUT CHEM, V1, P167

[10] O-H..O HYDROGEN-BONDS IN MOLECULAR-CRYSTALS - STATISTICAL AND QUANTUM-CHEMICAL ANALYSIS [J].

KROON, J ;

KANTERS, JA ;

VANDUIJNEVELDTV.JG ;

VANDUIJNEVELDT, FB ;

VLIEGENTHART, JA .

JOURNAL OF MOLECULAR STRUCTURE, 1975, 24 (01) :109-129

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