ABINITIO CALCULATIONS OF SPIN-ORBIT-COUPLING IN THE SNH4+ ION

被引:6
作者
FERNANDEZ, J
TEICHTEIL, C
DARGELOS, A
机构
[1] FAC SCI PAU, CHIM STRUCT LAB, ERA 895, F-64000 PAU, FRANCE
[2] UNIV TOULOUSE 3, PHYS QUANTIQUE LAB, F-31062 TOULOUSE, FRANCE
关键词
D O I
10.1016/0301-0104(87)80109-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:201 / 207
页数:7
相关论文
共 26 条
[1]   NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J].
BARTHELAT, JC ;
DURAND, P ;
SERAFINI, A .
MOLECULAR PHYSICS, 1977, 33 (01) :159-180
[2]   ANALYTICAL RELATIVISTIC SELF-CONSISTENT-FIELD CALCULATIONS FOR ATOMS [J].
BARTHELAT, JC ;
PELISSIER, M ;
DURAND, P .
PHYSICAL REVIEW A, 1980, 21 (06) :1773-1785
[3]  
BOUMA WJ, 1983, ISR J CHEM, V23, P21
[4]   JAHN-TELLER DISTORTIONS IN SIH4+, GEH4+, SNH4+ RADICAL CATIONS AN ABINITIO CI STUDY [J].
CABALLOL, R ;
CATALA, JA ;
POBLET, JM .
CHEMICAL PHYSICS LETTERS, 1986, 130 (04) :278-284
[5]  
DAUDEY JP, COMMUNICATION
[6]  
Davidson E.R., 1974, WORLD QUANTUM CHEM
[7]  
DEWAR MJS, 1984, ORGANOMETALLICS, V4, P1041
[8]   THEORETICAL METHOD TO DETERMINE ATOMIC PSEUDOPOTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS OF MOLECULES AND SOLIDS [J].
DURAND, P ;
BARTHELAT, JC .
THEORETICA CHIMICA ACTA, 1975, 38 (04) :283-302
[9]   JAHN-TELLER DISTORTION IN THE SNH4+ ION [J].
FERNANDEZ, J ;
ARRIAU, J ;
DARGELOS, A .
CHEMICAL PHYSICS, 1985, 94 (03) :397-405
[10]   STRUCTURE AND STABILITY OF SIH4+ [J].
GORDON, MS .
CHEMICAL PHYSICS LETTERS, 1978, 59 (03) :410-413