A NEW VERSION OF THE VARIATIONAL CELLULAR METHOD FOR POLYATOMIC SYSTEMS

被引:10
作者
FERREIRA, LG [1 ]
DESIQUEIRA, ML [1 ]
机构
[1] UNIV FED MINAS GERAIS, INST CIENCIAS EXATAS, BR-30000 BELO HORIZONTE, BRAZIL
关键词
D O I
10.1088/0022-3700/16/17/006
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
引用
收藏
页码:3111 / 3123
页数:13
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共 21 条
[11]   INHOMOGENEOUS ELECTRON-GAS [J].
RAJAGOPAL, AK ;
CALLAWAY, J .
PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919
[12]  
JANOSCHEK R, 1967, INT J QUANTUM CHEM, V1, P373
[13]   QUANTUM CHEMISTRY [J].
JOHNSON, KH .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1975, 26 :39-57
[14]   SELF-CONSISTENT MOLECULAR ORBITAL METHODS .5. AB-INITIO CALCULATION EQUILIBRIUM GEOMETRIES AND QUADRATIC FORCE CONSTANTS [J].
NEWTON, MD ;
LATHAN, WA ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (08) :4064-&
[15]  
POPLE JA, 1981, INT J QUANTUM CHEM, P269
[16]   A ONE-CENTER WAVE FUNCTION FOR THE METHANE MOLECULE [J].
SATURNO, AF ;
PARR, RG .
JOURNAL OF CHEMICAL PHYSICS, 1960, 33 (01) :22-27
[17]   OPTIMIZATION OF STATISTICAL EXCHANGE PARAMETER-ALPHA FOR FREE ATOMS H THROUGH NB [J].
SCHWARZ, K .
PHYSICAL REVIEW B-SOLID STATE, 1972, 5 (07) :2466-&
[18]  
SHIMANOUCHI T, NSRDS NBS, V39
[19]  
Siegbahn K., 1969, ESCA APPL FREE MOL
[20]   Electronic energy bands in metals [J].
Slater, JC .
PHYSICAL REVIEW, 1934, 45 (11) :0794-0801