VALENCE EFFECTIVE HAMILTONIAN METHOD FOR MOLECULAR FRAGMENTS

被引:4
作者
HAMMER, RE
SANDO, KM
机构
关键词
D O I
10.1016/0009-2614(87)87248-2
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:48 / 52
页数:5
相关论文
共 11 条
[1]  
ANDRE JM, 1979, INT J QUANTUM CHEM, V13, P283
[2]  
[Anonymous], MOL INTERACTIONS
[3]   RECONSTRUCTION AND OXIDATION OF THE GAAS(110) SURFACE [J].
BARTON, JJ ;
GODDARD, WA ;
MCGILL, TC .
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY, 1979, 16 (05) :1178-1185
[4]   CHEMISORPTION OF OXYGEN AND ALUMINUM ON THE GAAS (110) SURFACE FROM ABINITIO THEORY [J].
BARTON, JJ ;
SWARTS, CA ;
GODDARD, WA ;
MCGILL, TC .
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY, 1980, 17 (01) :164-168
[5]   VALENCE EFFECTIVE HAMILTONIAN TECHNIQUE FOR NITROGEN CONTAINING POLYMERS - ELECTRONIC-STRUCTURE OF POLYPYRROLE, PYROLIZED POLYACRYLONITRILE, PARACYANOGEN, POLYMETHINEIMINE, AND DERIVATIVES [J].
BREDAS, JL ;
THEMANS, B ;
ANDRE, JM .
JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (10) :6137-6148
[6]   VALENCE EFFECTIVE HAMILTONIAN STUDY OF THE ELECTRONIC-STRUCTURE OF POLY(PARA-PHENYLENE) AND POLY(PARA-PHENYLENE SULFIDE) [J].
BREDAS, JL ;
CHANCE, RR ;
SILBEY, R ;
NICOLAS, G ;
DURAND, P .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (01) :371-378
[7]  
BURKERT U, 1982, MOL MECHANICS
[8]   THEORETICAL STUDIES OF SI AND GAAS SURFACES AND INITIAL STEPS IN OXIDATION [J].
GODDARD, WA ;
BARTON, JJ ;
REDONDO, A ;
MCGILL, TC .
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY, 1978, 15 (04) :1274-1286
[9]   THEORETICAL-STUDY OF NATIVE DEFECTS IN III-V SEMICONDUCTORS [J].
LINCHUNG, PJ ;
REINECKE, TL .
PHYSICAL REVIEW B, 1983, 27 (02) :1101-1114
[10]   NEW GENERAL METHODOLOGY FOR DERIVING TRANSFERABLE ATOMIC POTENTIALS IN MOLECULES [J].
NICOLAS, G ;
DURAND, P .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (04) :2020-2021