ABINITIO CALCULATION OF SPIN-ORBIT INTERACTION IN POLYATOMIC-MOLECULES USING GAUSSIAN-TYPE WAVEFUNCTIONS

被引:7
作者
BREULET, J
机构
关键词
D O I
10.1002/jcc.540020305
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:244 / 250
页数:7
相关论文
共 24 条
[1]   ABINITIO CALCULATION OF SPIN-ORBIT-COUPLING CONSTANTS FOR GAUSSIAN LOBE AND GAUSSIAN-TYPE WAVE-FUNCTIONS [J].
ABEGG, PW .
MOLECULAR PHYSICS, 1975, 30 (02) :579-596
[2]   MICROWAVE-SPECTRUM OF MOLECULAR-OXYGEN IN EXCITED VIBRATIONAL-STATE [J].
AMANO, T ;
HIROTA, E .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1974, 53 (03) :346-363
[3]  
BINKLEY JS, 368 IND U QUANT CHEM
[4]   SPIN-RESTRICTED OPEN-SHELL SELF-CONSISTENT-FIELD THEORY [J].
DAVIDSON, ER .
CHEMICAL PHYSICS LETTERS, 1973, 21 (03) :565-567
[5]   THE 0-0 AND 1-0 BANDS OF THE A(PI-3-I)-X(SIGMA-3-) SYSTEM OF NH [J].
DIXON, RN .
CANADIAN JOURNAL OF PHYSICS, 1959, 37 (10) :1171-&
[6]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].
HEHRE, WJ ;
STEWART, RF ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+
[7]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES [J].
HEHRE, WJ ;
DITCHFIELD, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (05) :2257-+
[8]   EVALUATION OF MOLECULAR SPIN-ORBIT INTEGRALS BY AA GAUSSIAN EXPANSION METHOD [J].
ITO, H ;
IHAYA, YJ .
MOLECULAR PHYSICS, 1972, 24 (05) :1103-&
[9]   AB-INITIO EVALUATION OF FINE-STRUCTURE OF OXYGEN MOLECULE [J].
LANGHOFF, SR .
JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (05) :1708-1716
[10]   AB-INITIO EVALUATION OF FINE-STRUCTURE AND RADIATIVE LIFETIME OF 3A-2(N-]PI]) STATE OF FORMALDEHYDE [J].
LANGHOFF, SR ;
DAVIDSON, ER .
JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (11) :4699-4710