SIMULATED AB-INITIO MOLECULAR-ORBITAL (SAMO) METHOD FOR POLYMERS - POLYETHYLENE AND POLYENE

被引：45

作者：

DUKE, BJ ^{[1
]}

OLEARY, B ^{[1
]}

机构：

[1] OXFORD UNIV, DEPT THEORET CHEM, OXFORD, ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1973年 / 20卷 / 05期

关键词：

D O I：

10.1016/0009-2614(73)85197-8

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：459 / 463

页数：5

相关论文

共 15 条

[1] All-electrons band structure of polyethylene in the nearest cell approximation
Andre, J. -M
Leroy, G.
[J]. CHEMICAL PHYSICS LETTERS, 1970, 5 (02) : 71 - 74
[2] Andre JM, 1971, CHEM PHYS LETT, V8, P195, DOI 10.1016/0009-2614(71)80012-X
[3] ANDRE JM, 1970, ANN SOC, V84, P133
[4] NEED FOR COMPUTING DERIVATIVES OF ENERGY-BANDS IN BAND-STRUCTURE CALCULATIONS
ANDRE, JM
DELHALLE, J
LEROY, G
KAPSOMENOS, G
[J]. CHEMICAL PHYSICS LETTERS, 1972, 14 (04) : 485 - +
[5] ANDRE JM, 1971, INT J QUANTUM CHEM, V5, P357
[6] STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .14. POINT CHARGE PERTURBATION ON PERIODIC SYSTEMS
CLEMENTI, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (06) : 2492 - &
[7] SIMULATED AB-INITIO MOLECULAR-ORBITAL TECHNIQUE .1. METHOD
EILERS, JE
WHITMAN, DR
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1973, 95 (07) : 2067 - 2073
[8] PHOTOEMISSION FROM POLYETHYLENE
FUJIHIRA, M
INOKUCHI, H
[J]. CHEMICAL PHYSICS LETTERS, 1972, 17 (04) : 554 - 556
[9] ELECTRONIC STRUCTURES OF POLYMERS USING TIGHT-BINDING APPROXIMATION .1. POLYETHYLENE BY EXTENDED HUCKEL METHOD
IMAMURA, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (06) : 3168 - &
[10] LADDIK J, 1971, ACTA CHIM HUNG, V67, P397