MOLECULAR-ORBITAL THEORY OF THE PROPERTIES OF INORGANIC AND ORGANOMETALLIC COMPOUNDS 4 - EXTENDED BASIS-SETS FOR 3RD-ROW AND 4TH-ROW, MAIN-GROUP ELEMENTS

被引：552
作者：
DOBBS, KD
HEHRE, WJ
机构：
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 1986年 / 7卷 / 03期
关键词：
D O I：
10.1002/jcc.540070313
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
引用
收藏
页码：359 / 378
页数：20
相关论文
共 23 条
[1]   GAUSSIAN-ORBITAL BASIS SETS FOR FIRST-ROW TRANSITION-METAL ATOMS [J].
BASCH, H ;
HORNBACK, CJ ;
MOSKOWITZ, JW .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (04) :1311-+
[2]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[3]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .17. GEOMETRIES AND BINDING-ENERGIES OF 2ND-ROW MOLECULES - COMPARISON OF 3 BASIS SETS [J].
COLLINS, JB ;
SCHLEYER, PV ;
BINKLEY, JS ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (12) :5142-5151
[4]  
DEFREES DJ, 1979, J AM CHEM SOC, V101, P2085
[5]  
DYKSTRA CE, CHEM KETENES ALLENES
[6]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .23. A POLARIZATION-TYPE BASIS SET FOR 2ND-ROW ELEMENTS [J].
FRANCL, MM ;
PIETRO, WJ ;
HEHRE, WJ ;
BINKLEY, JS ;
GORDON, MS ;
DEFREES, DJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (07) :3654-3665
[7]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .22. SMALL SPLIT-VALENCE BASIS-SETS FOR 2ND-ROW ELEMENTS [J].
GORDON, MS ;
BINKLEY, JS ;
POPLE, JA ;
PIETRO, WJ ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (10) :2797-2803
[8]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[9]  
Hehre W. J., 1985, AB INITIO MOL ORBITA
[10]   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-+
123