A NON-EMPIRICAL EFFECTIVE HAMILTONIAN TECHNIQUE FOR POLYMERS - APPLICATION TO POLYACETYLENE AND POLYDIACETYLENE

被引：303

作者：

BREDAS, JL

CHANCE, RR

SILBEY, R

NICOLAS, G

DURAND, P

机构：

[1] MIT,DEPT CHEM,CAMBRIDGE,MA 02139

[2] MIT,CTR MAT SCI & ENGN,CAMBRIDGE,MA 02139

[3] UNIV PAUL SABATIER,PHYS QUANT LAB,F-31062 TOULOUSE,FRANCE

来源：

JOURNAL OF CHEMICAL PHYSICS | 1981年 / 75卷 / 01期

关键词：

D O I：

10.1063/1.441833

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：255 / 267

页数：13

共 21 条

[1] STYRENE CIS TRANS PHOTOISOMERISATION TREATED THROUGH A HEISENBERG NON-EMPIRICAL HAMILTONIAN
SAID, M
MALRIEU, JP
CHEMICAL PHYSICS LETTERS, 1983, 102 (04) : 312 - 316
[2] NON-EMPIRICAL STUDIES OF THE ELECTRONIC-PROPERTIES OF HIGHLY CONDUCTING POLYMERS
BREDAS, JL
CHANCE, RR
BAUGHMAN, RH
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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1981, : 231 - 241
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[7] APPLICATION OF HELMAN-FEINMAN INTEGRAL THEOREM TO NON-EMPIRICAL CALCULATIONS OF AN ELECTRONIC-STRUCTURE OF MOLECULES
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[8] Non-empirical weighted Langevin mechanics for the potential escape problem: Parallel algorithm and application to the Argon clusters
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PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 2019, 528
[9] NON-EMPIRICAL CALCULATION OF STRUCTURAL-PROPERTIES AND VALENCE FORCE-FIELDS - APPLICATION TO SE AND TE
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PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1976, 77 (02): : 645 - 650
[10] Molecular Structure Optimization and Molecular Dynamics Using Hamiltonian Algorithm: Structure of Benzodiazepine Minor Tranquilizers-Towards Non-Empirical Drug Design
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