AB-INITIO SCF AND CL CALCULATIONS ON BARRIER TO INTERNAL-ROTATION OF 1,3-BUTADIENE

被引：52

作者：

DUMBACHER, B

机构：

来源：

THEORETICA CHIMICA ACTA | 1972年 / 23卷 / 04期

关键词：

D O I：

10.1007/BF00526440

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

页码：346 / +

页数：1

共 26 条

[1] AN ELECTRON DIFFRACTION REINVESTIGATION OF THE MOLECULAR STRUCTURE OF 1,3-BUTADIENE [J].

ALMENNINGEN, A ;

BASTIANSEN, O ;

TRAETTEBERG, M .

ACTA CHEMICA SCANDINAVICA, 1958, 12 (06) :1221-1225

[2] THERMODYNAMIC PROPERTIES OF GASEOUS 1,3-BUTADIENE AND THE NORMAL BUTENES ABOVE 25-DEGREES C - EQUILIBRIA IN THE SYSTEM 1,3-BUTADIENE, N-BUTENES, AND N-BUTANE [J].

ASTON, JG ;

SZASZ, G ;

WOOLLEY, HW ;

BRICKWEDDE, FG .

JOURNAL OF CHEMICAL PHYSICS, 1946, 14 (02) :67-79

[3] PI-ELECTRON STRUCTURE OF BUTADIENE [J].

BERRY, RS .

JOURNAL OF CHEMICAL PHYSICS, 1957, 26 (06) :1660-1664

[4] PHOTOCHEMISTRY OF STILBENE - SOME S.C.F. MOLECULAR ORBITAL CALCULATIONS [J].

BORRELL, P ;

GREENWOOD, HH .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1967, 298 (1455) :453-+

[5] COMBINED SCF AND CI CALCULATIONS FOR LOW-LYING RYDBERG AND VALENCE EXCITED STATES OF ETHYLENE [J].

BUENKER, RJ ;

PEYERIMHOFF, SD ;

KAMMER, WE .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :814-+

[6] AB INITIO SCF MO AND CI CALCULATIONS ON ELECTRONIC SPECTRUM OF BENZENE [J].

BUENKER, RJ ;

WHITTEN, JL ;

PETKE, JD .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) :2261-&

[7] CI METHOD FOR STUDY OF GENERAL MOLECULAR POTENTIALS [J].

BUENKER, RJ ;

PEYERIMH.SD .

THEORETICA CHIMICA ACTA, 1968, 12 (03) :183-&

[8] AB INITIO SCF MO AND CI STUDIES OF ELECTRONIC STATES OF BUTADIENE [J].

BUENKER, RJ ;

WHITTEN, JL .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (12) :5381-&

[9]

Carr EP, 1942, REV MOD PHYS, V14, P0265

[10] The theoretical description of the (pi pi*) excited states of ethylene [J].

Dunning, T. H., Jr. ;

Huntt, W. J. ;

Goddard, W. A., III .

CHEMICAL PHYSICS LETTERS, 1969, 4 (03) :147-150

← 1 2 3 →