AN EXTENDED BASIS SET LCAO CHI-ALPHA TREATMENT OF NIH AND NI2

被引:25
作者
DUNLAP, BI
YU, HL
机构
[1] SURFACE SCI RES INC,CUPERTINO,CA 95014
[2] NBS,DIV SURFACE SCI,WASHINGTON,DC 20234
[3] NASA,AMES RES CTR,MOFFETT FIELD,CA 94035
关键词
D O I
10.1016/0009-2614(80)80710-X
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:525 / 529
页数:5
相关论文
共 31 条
[1]   Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].
Baerends, E. J. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :52-59
[2]  
BJORKMAN C, UNPUBLISHED
[3]  
BOBROWICZ FW, 1977, MODERN THEORETICAL C, V3, P79
[4]  
CONNOLLY JWD, 1977, MODERN THEORETICAL A, V7, P105
[5]   1ST-ROW DIATOMIC-MOLECULES AND LOCAL DENSITY MODELS [J].
DUNLAP, BI ;
CONNOLLY, JWD ;
SABIN, JR .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (12) :4993-4999
[6]   SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY [J].
DUNLAP, BI ;
CONNOLLY, JWD ;
SABIN, JR .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3396-3402
[7]  
DUNLAP BI, 1977, INT J QUANTUM CHEM S, V11, P81
[8]   METHANATION OF CO OVER NI CATALYST - THEORETICAL-STUDY [J].
GODDARD, WA ;
WALCH, SP ;
RAPPE, AK ;
UPTON, TH ;
MELIUS, CF .
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY, 1977, 14 (01) :416-418
[9]  
GUNNARSSON D, 1977, PHYS REV B, V15, P3027
[10]   POTENTIAL-ENERGY CURVES FOR NIH AND NIH2 [J].
GUSE, MP ;
BLINT, RJ ;
KUNZ, AB .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (05) :725-732