MODEL POTENTIAL METHOD IN MOLECULAR CALCULATIONS

被引:106
作者
HUZINAGA, S [1 ]
KLOBUKOWSKI, M [1 ]
SAKAI, Y [1 ]
机构
[1] KYUSHU UNIV,COLL GEN EDUC,FUKUOKA 810,JAPAN
关键词
D O I
10.1021/j150665a015
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:4880 / 4886
页数:7
相关论文
共 60 条
[1]  
ANDZELM J, MOL PHYS
[2]  
ANDZELM J, J COMPUT CHEM
[3]   ELECTRONIC-STRUCTURE OF TRANSITION-METAL CARBONYL-COMPLEXES - COMPARISON OF HARTREE-FOCK-SLATER CALCULATIONS WITH UV PHOTOELECTRON-SPECTRA AND IR AND RAMAN DATA [J].
BAERENDS, EJ ;
ROS, P .
MOLECULAR PHYSICS, 1975, 30 (06) :1735-1747
[4]   ELECTRON CORRELATION AND REALITY OF XENON DIFLUORIDE [J].
BAGUS, PS ;
LIU, B ;
LISKOW, DH ;
SCHAEFER, HF .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (25) :7216-7219
[5]   ELECTRONIC-STRUCTURE AND PROPERTIES OF KRYPTON DIFLUORIDE [J].
BAGUS, PS ;
SCHAEFER, HF ;
LIU, B .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (19) :6635-&
[6]   PSEUDOPOTENTIAL SCF-MO STUDIES OF HYPERVALENT COMPOUNDS .1. XEF2 AND XEF4 [J].
BARTELL, LS ;
ROTHMAN, MJ ;
EWIG, CS ;
VANWAZER, JR .
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (01) :367-374
[7]   PSEUDOPOTENTIAL SCF-MO STUDIES OF HYPERVALENT COMPOUNDS .4. STRUCTURE, VIBRATIONAL ASSIGNMENTS, AND INTRAMOLECULAR FORCES IN IF7 [J].
BARTELL, LS ;
ROTHMAN, MJ ;
GAVEZZOTTI, A .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (08) :4136-4143
[8]   SELF-CONSISTENT-FIELD STUDY OF SERIES XEF2, XEF4, XEF6 [J].
BASCH, H ;
MOSKOWIT.JW ;
HOLLISTE.C ;
HANKIN, D .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (04) :1922-&
[9]  
BONIFACIC V, 1975, J CHEM PHYS, V62, P1509, DOI 10.1063/1.430614
[10]   ATOMIC AND MOLECULAR CALCULATIONS WITH MODEL POTENTIAL METHOD .1. [J].
BONIFACIC, V ;
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (07) :2779-2786