EFFECTS OF EXCHANGE PARAMETERS ON BINDING-ENERGY IN SCF X-ALPHA SCATTERED WAVE METHOD

被引:10
作者
SCHWARZ, K [1 ]
WEINBERGER, P [1 ]
机构
[1] TH VIENNA, INST TECH ELEKTROCHEM, A-1060 VIENNA, AUSTRIA
关键词
D O I
10.1016/0009-2614(74)90254-1
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:415 / 418
页数:4
相关论文
共 13 条
[1]   TOTAL ENERGY IN MULTIPLE-SCATTERING FORMALISM - APPLICATION TO WATER MOLECULE [J].
CONNOLLY, JW ;
SABIN, JR .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) :5529-&
[2]   *UBER EINE APPROXIMATION DES HARTREEFOGKSCHEN POTENTIALS DURCH EINE UNIVERSELLE POTENTIALFUNKTION [J].
GASPAR, R .
ACTA PHYSICA ACADEMIAE SCIENTIARUM HUNGARICAE, 1954, 3 (3-4) :263-286
[3]  
HERZBERG G, 1967, MOLECULAR SPECTRA MO
[4]  
JOHNSON KH, 1972, ADV QUANTUM CHEMISTR, V7
[5]   SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].
KOHN, W ;
SHAM, LJ .
PHYSICAL REVIEW, 1965, 140 (4A) :1133-&
[6]   SELF-CONSISTENT-FIELD X ALPHA CLUSTER CALCULATIONS FOR GROUND STATE NE2 MOLECULE [J].
KONOWALOW, DD ;
CALAIS, JL ;
CONNOLLY, JW ;
WEINBERGER, P .
CHEMICAL PHYSICS LETTERS, 1972, 16 (01) :81-+
[7]  
RAO YV, 1962, J MOL SPECTROSC, V9, P173
[8]   OPTIMIZATION OF STATISTICAL EXCHANGE PARAMETER-ALPHA FOR FREE ATOMS H THROUGH NB [J].
SCHWARZ, K .
PHYSICAL REVIEW B-SOLID STATE, 1972, 5 (07) :2466-&
[9]  
SCHWARZ K, 1972, J PHYSIQUE, V33, P277
[10]   MULTIPLE-SCATTERING X ALPHA STUDY OF SILANE AND GERMANE [J].
SINK, ML ;
JURAS, GE .
CHEMICAL PHYSICS LETTERS, 1973, 20 (05) :474-478