A MOLECULAR-ORBITAL STUDY OF THE ROTATION ABOUT THE C-C BOND IN 1,3-BUTADIENE

被引：79
作者：
BOCK, CW
GEORGE, P
TRACHTMAN, M
机构：
[1] UNIV PENN, DEPT BIOL, PHILADELPHIA, PA 19104 USA
[2] PHILADELPHIA COLL TEXT & SCI, DEPT CHEM, PHILADELPHIA, PA 19144 USA
来源：
THEORETICA CHIMICA ACTA | 1984年 / 64卷 / 04期
关键词：
D O I：
10.1007/BF00551014
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：
引用
收藏
页码：293 / 311
页数：19
相关论文
共 39 条
[11]   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-&
[12]   COMPARATIVE AB-INITIO STUDY OF ETHYLENE, ACETYLENE AND BENZENE [J].
FISCHERHJALMARS, I ;
SIEGBAHN .
THEORETICA CHIMICA ACTA, 1973, 31 (01) :1-17
[13]   A REASSESSMENT OF SOME RESTRICTED HARTREE-FOCK LIMIT MOLECULAR-ENERGIES AND AN INVESTIGATION OF THE APPLICABILITY OF ERMLER AND KERN PROCEDURE FOR THEIR ESTIMATION [J].
GEORGE, P ;
TRACHTMAN, M ;
BOCK, CW .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1981, 2 (03) :334-346
[14]   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
[15]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[16]   MOLECULAR STRUCTURES OF 1,3-BUTADIENE AND 1,3,5-TRANS-HEXATRIENE [J].
HAUGEN, W ;
TRAETTEB.M .
ACTA CHEMICA SCANDINAVICA, 1966, 20 (06) :1726-&
[17]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].
HEHRE, WJ ;
DITCHFIELD, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+
[18]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS [J].
KRISHNAN, R ;
BINKLEY, JS ;
SEEGER, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :650-654
[19]   ROLE OF ISOTOPIC DIFFERENCES IN DETERMINATION OF MOLECULAR STRUCTURE - A SUPPLEMENTARY NOTE ON STRUCTURE OF ACROLEIN [J].
KUCHITSU, K ;
FUKUYAMA, T ;
MORINO, Y .
JOURNAL OF MOLECULAR STRUCTURE, 1969, 4 (01) :41-&
[20]   AVERAGE STRUCTURES OF BUTADIENE ACROLEIN AND GLYOXAL DETERMINED BY GAS ELECTRON DIFFRACTION AND SPECTROSCOPY [J].
KUCHITSU, K ;
FUKUYAMA, T ;
MORINO, Y .
JOURNAL OF MOLECULAR STRUCTURE, 1968, 1 (06) :463-&
1234