ABINITIO ENERGY CALCULATIONS FOR THE INTRAMOLECULAR ROTATIONAL POTENTIAL OF POLYACETYLENE

被引：15

作者：

RAO, BK ^{[1
]}

DARSEY, JA ^{[1
]}

KESTNER, NR ^{[1
]}

机构：

[1] LOUISIANA STATE UNIV,DEPT CHEM,BATON ROUGE,LA 70803

来源：

JOURNAL OF CHEMICAL PHYSICS | 1983年 / 79卷 / 03期

关键词：

D O I：

10.1063/1.445894

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：1377 / 1380

页数：4

共 20 条

[1]

BISHOP AR, 1981, UNPUB MOL CRYST LIQ

[2] A NON-EMPIRICAL EFFECTIVE HAMILTONIAN TECHNIQUE FOR POLYMERS - APPLICATION TO POLYACETYLENE AND POLYDIACETYLENE [J].

BREDAS, JL ;

CHANCE, RR ;

SILBEY, R ;

NICOLAS, G ;

DURAND, P .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) :255-267

[3] ABINITIO EFFECTIVE HAMILTONIAN STUDY OF THE ELECTRONIC-PROPERTIES OF CONJUGATED POLYMERS [J].

BREDAS, JL ;

CHANCE, RR ;

BAUGHMAN, RH ;

SILBEY, R .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (07) :3673-3678

[4] CONDUCTING POLYMERS - HALOGEN DOPED POLYACETYLENE [J].

CHIANG, CK ;

PARK, YW ;

HEEGER, AJ ;

SHIRAKAWA, H ;

LOUIS, EJ ;

MACDIARMID, AG .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (11) :5098-5104

[5] ELECTRICAL-CONDUCTIVITY IN DOPED POLYACETYLENE [J].

CHIANG, CK ;

FINCHER, CR ;

PARK, YW ;

HEEGER, AJ ;

SHIRAKAWA, H ;

LOUIS, EJ ;

GAU, SC ;

MACDIARMID, AG .

PHYSICAL REVIEW LETTERS, 1977, 39 (17) :1098-1101

[6] SELF-CONSISTENT FIELD CONFORMATIONAL ENERGY CALCULATIONS FOR NORMAL-ALKANES AND CHARACTERIZATIONS OF POLYMETHYLENE [J].

DARSEY, JA ;

RAO, BK .

MACROMOLECULES, 1981, 14 (05) :1575-1581

[7] CONFORMATIONAL STUDIES OF 1,3-DIENES [J].

DEVAQUET, AJP ;

TOWNSHEND, RE ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (14) :4068-4076

[8] THE CNDO/S3 CRYSTAL ORBITAL MODEL - DEFINITION AND APPLICATION TO POLYACETYLENE [J].

FORD, WK ;

DUKE, CB ;

PATON, A .

JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (09) :4564-4572

[9] ELECTRON-SPIN RESONANCE OF POLYACETYLENE AND ASF5-DOPED POLYACETYLENE [J].

GOLDBERG, IB ;

CROWE, HR ;

NEWMAN, PR ;

HEEGER, AJ ;

MACDIARMID, AG .

JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (03) :1132-1136

[10] MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF ORGANIC COMPOUNDS .26. GEOMETRIES, ENERGIES, AND POLARITIES OF C4 HYDROCARBONS [J].

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (24) :6941-6955

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