COMPARISON OF SPECTROSCOPIC CONSTANTS OF OSH FROM DIFFERENT AB-INITIO CALCULATIONS

被引:1
作者
BALASUBRAMANIAN, K [1 ]
ANDRAE, D [1 ]
DOLG, M [1 ]
STOLL, H [1 ]
PREUSS, H [1 ]
机构
[1] UNIV STUTTGART,INST THEORET CHEM,W-7000 STUTTGART 80,GERMANY
关键词
D O I
10.1006/jmsp.1993.1204
中图分类号
O64 [物理化学(理论化学)、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号
070203 ; 070304 ; 081704 ; 1406 ;
摘要
[No abstract available]
引用
收藏
页码:585 / 589
页数:5
相关论文
共 8 条
[1]   ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].
ANDRAE, D ;
HAUSSERMANN, U ;
DOLG, M ;
STOLL, H ;
PREUSS, H .
THEORETICA CHIMICA ACTA, 1990, 77 (02) :123-141
[2]   ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND-ROW AND 3RD-ROW TRANSITION-ELEMENTS - MOLECULAR TEST FOR AG2, AU2 AND RUH, OSH [J].
ANDRAE, D ;
HAUSSERMANN, U ;
DOLG, M ;
STOLL, H ;
PREUSS, H .
THEORETICA CHIMICA ACTA, 1991, 78 (04) :247-266
[3]   SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES OF OSH - COMMENT [J].
ANDRAE, D ;
DOLG, M ;
STOLL, H ;
PREUSS, H .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1992, 155 (02) :430-432
[4]   SPECTROSCOPIC CONSTANTS AND POTENTIAL-ENERGY CURVES FOR OSH [J].
BENAVIDESGARCIA, M ;
BALASUBRAMANIAN, K .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1991, 150 (01) :271-279
[5]   AN EFFICIENT METHOD FOR THE EVALUATION OF COUPLING-COEFFICIENTS IN CONFIGURATION-INTERACTION CALCULATIONS [J].
KNOWLES, PJ ;
WERNER, HJ .
CHEMICAL PHYSICS LETTERS, 1988, 145 (06) :514-522
[6]   CONFIGURATION INTERACTION CALCULATIONS ON NITROGEN MOLECULE [J].
LANGHOFF, SR ;
DAVIDSON, ER .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (01) :61-72
[7]   ABINITIO RELATIVISTIC EFFECTIVE POTENTIALS WITH SPIN-ORBIT OPERATORS .4. CS THROUGH RN [J].
ROSS, RB ;
POWERS, JM ;
ATASHROO, T ;
ERMLER, WC ;
LAJOHN, LA ;
CHRISTIANSEN, PA .
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (09) :6654-6670
[8]   AN EFFICIENT INTERNALLY CONTRACTED MULTICONFIGURATION REFERENCE CONFIGURATION-INTERACTION METHOD [J].
WERNER, HJ ;
KNOWLES, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (09) :5803-5814