SELF-CONSISTENT DIRAC SLATER CALCULATIONS FOR MOLECULES AND EMBEDDED CLUSTERS

被引:81
作者
ELLIS, DE
GOODMAN, GL
机构
[1] ARGONNE NATL LAB,ARGONNE,IL 60439
[2] COMMUNAISSANCE,DOWNERS GROVE,IL 60515
关键词
D O I
10.1002/qua.560250115
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:185 / 200
页数:16
相关论文
共 65 条
[1]   CALCULATIONS OF BANDSTRUCTURE OF INTERMETALLIC COMPOUNDS USING THE MULTIPLE-SCATTERING X-ALPHA CLUSTER METHOD WITH KAPPA-DEPENDENT BOUNDARY-CONDITIONS [J].
ANISIMOV, VI ;
GUBANOV, VA ;
ELLIS, DE ;
KURMAEV, EZ .
JOURNAL OF PHYSICS F-METAL PHYSICS, 1981, 11 (02) :405-418
[2]   ELECTRONIC-STRUCTURE AND COULOMB CORRELATION-ENERGY IN UO2 SINGLE-CRYSTAL [J].
BAER, Y ;
SCHOENES, J .
SOLID STATE COMMUNICATIONS, 1980, 33 (08) :885-888
[3]  
BAGUS PS, 1976, COMPUT CHEM, V1, P95
[4]  
BENDER CF, 1980, J INORG NUCL CHEM, V42, P721, DOI 10.1016/0022-1902(80)80220-X
[5]  
BERKOWITZ J, COMMUNICATION
[6]  
Bethe H.A., 1968, Intermediate Quantum Mechanics
[8]  
BOUMAN TD, GPTHEORY214 IND U QU
[9]  
BOUMAN TD, 1970, SIGMA MOL ORBITAL TH, P333
[10]   COMPUTER GENERATION OF MOLECULAR SYMMETRY ORBITALS [J].
CHUNG, ALH ;
GOODMAN, GL .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (08) :4125-&