MODEL HAMILTONIANS IN THE STUDY OF CHEMISORPTION AND CATALYSIS

被引:28
作者
ABBATE, G
BARONE, V
LELJ, F
IACONIS, E
RUSSO, N
机构
[1] DIPARTIMENTO CHIM,I-80134 NAPOLI,ITALY
[2] UNIV CALABRIA,DIPARTIMENTO CHIM,I-87030 ARCAVACATA RENDE,ITALY
关键词
D O I
10.1016/0039-6028(85)90477-7
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:690 / 701
页数:12
相关论文
共 41 条
[1]   SURFACE STATES AND SURFACE BONDS OF SI(111) [J].
APPELBAUM, JA ;
HAMANN, DR .
PHYSICAL REVIEW LETTERS, 1973, 31 (02) :106-109
[2]   SURFACE-POTENTIAL, CHARGE-DENSITY, AND IONIZATION-POTENTIAL FOR SI(111) - SELF-CONSISTENT CALCULATION [J].
APPELBAUM, JA ;
HAMANN, DR .
PHYSICAL REVIEW LETTERS, 1974, 32 (05) :225-228
[3]   ELECTRONIC-PROPERTIES OF METAL-CLUSTERS - SIZE EFFECTS [J].
BAETZOLD, RC .
INORGANIC CHEMISTRY, 1981, 20 (01) :118-123
[4]   ACCURATE AB-INITIO CALCULATION OF BEH MOLECULE .1. X 2SIGMA+ AND A 2PI STATES [J].
BAGUS, PS ;
MOSER, CM ;
GOETHALS, P ;
VERHAEGEN, G .
JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (05) :1886-1897
[5]   GROUND STATES OF SIGMA-BONDED MOLECULES .4. MINDO METHOD AND ITS APPLICATION TO HYDROCARBONS [J].
BAIRD, NC ;
DEWAR, MJS .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (03) :1262-&
[6]   THEORETICAL APPROACH TO FLUORINE SUBSTITUTION IN X2NO AND X2CN FREE-RADICALS - COMPARISON BETWEEN ABINITIO UHF AND RHF + PERTURBATION TREATMENTS [J].
BARONE, V ;
LELJ, F ;
RUSSO, N ;
ELLINGER, Y ;
SUBRA, R .
CHEMICAL PHYSICS, 1983, 76 (03) :385-396
[7]  
BARONE V, 1983, J MOL STRUCT THEOCHE, V94, P173
[8]  
Barthelat J, 1978, GAZZ CHIM ITAL, V108, P225
[9]   MIXED BASIS SET CALCULATIONS FOR ATOMIC-HYDROGEN ON BERYLLIUM(0001) [J].
BAUSCHLICHER, CW ;
BAGUS, PS .
CHEMICAL PHYSICS LETTERS, 1982, 90 (05) :355-358
[10]   MOLECULAR ORBITAL APPROACH TO CHEMISORPTION .2. ATOMIC H, C, N, O, AND F ON GRAPHITE [J].
BENNETT, AJ ;
MCCARROL.B ;
MESSMER, RP .
PHYSICAL REVIEW B, 1971, 3 (04) :1397-&