MO STUDIES OF POLYMERS .1. USE OF MNDO TO CALCULATE GEOMETRIES, VIBRATIONAL FREQUENCIES AND THE ELECTRONIC BAND STRUCTURES OF POLYMERS - FORMALISM AND APPLICATION TO POLYETHYLENE

被引：56
作者：
DEWAR, MJS
YAMAGUCHI, Y
SUCK, SH
机构：
[1] UNIV MISSOURI, GRAD CTR CLOUD PHYS RES, ROLLA, MO 65401 USA
[2] UNIV MISSOURI, DEPT PHYS, ROLLA, MO 65401 USA
来源：
CHEMICAL PHYSICS | 1979年 / 43卷 / 02期
关键词：
D O I：
10.1016/0301-0104(79)85183-6
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：
A general treatment of linear polymers is developed using MNDO and the tight binding approximation. Analytical expressions are derived for first derivatives of the energy. These are used to calculate geometries vibration frequencies and elastic moduli. Application of this treatment to polyethylene gave results in good agreement with experiment and also a reasonable account of its electronic band structure. © 1979.
引用
收藏
页码：145 / 156
页数：12
相关论文
共 85 条
[1]   All-electrons band structure of polyethylene in the nearest cell approximation [J].
Andre, J. -M ;
Leroy, G. .
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]   COMMENTS ON A COMPARISON OF PHOTOELECTRON-SPECTRUM AND CRYSTAL ORBITAL CALCULATIONS OF POLYETHYLENE [J].
ANDRE, JM ;
DELHALLE, J ;
DELHALLE, S ;
CAUDANO, R ;
PIREAUX, JJ ;
VERBIST, JJ .
CHEMICAL PHYSICS LETTERS, 1973, 23 (02) :206-210
[4]   SELF-CONSISTENT FIELD THEORY FOR ELECTRONIC STRUCTURE OF POLYMERS [J].
ANDRE, JM .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (04) :1536-&
[5]   WAVE-MECHANICAL STUDIES OF LINEAR POLYMERS - CORRELATIONS BETWEEN CHARGE DISTRIBUTIONS AND ESCA CHEMICAL-SHIFTS IN POLYFLUOROETHYLENES [J].
ANDRE, JM ;
DELHALLE, J .
CHEMICAL PHYSICS LETTERS, 1972, 17 (01) :145-149
[6]   INDO AND MINDO/2 CRYSTAL ORBITAL STUDY OF POLYACETYLENE, POLYETHYLENE, AND POLYGLYCINE [J].
BEVERIDGE, DL ;
LADIK, J .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (10) :4744-+
[7]   COMPARISON OF PHOTOELECTRON SPECTRUM AND CRYSTAL ORBITAL CALCULATIONS OF POLYETHYLENE [J].
BEVERIDGE, DL ;
WUN, W .
CHEMICAL PHYSICS LETTERS, 1973, 18 (04) :570-571
[8]   GROUND-STATES OF MOLECULES .27. MINDO-3 CALCULATIONS FOR CHON SPECIES [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1302-1306
[9]   GROUND-STATES OF MOLECULES .28. MINDO-3 CALCULATIONS FOR COMPOUNDS CONTAINING CARBON, HYDROGEN, FLUORINE, AND CHLORINE [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1307-1311
[10]   GROUND-STATES OF MOLECULES .26. MINDO-3 CALCULATIONS FOR HYDROCARBONS [J].
BINGHAM, RC ;
DEWAR, MJS ;
LO, DH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (06) :1294-1301
123456789