THEORETICAL-STUDIES OF THE 1ST-ROW AND 2ND-ROW TRANSITION-METAL METHYLS AND THEIR POSITIVE-IONS

被引：352
作者：
BAUSCHLICHER, CW
LANGHOFF, SR
PARTRIDGE, H
BARNES, LA
机构：
来源：
JOURNAL OF CHEMICAL PHYSICS | 1989年 / 91卷 / 04期
关键词：
D O I：
10.1063/1.456998
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：2399 / 2411
页数：13
相关论文
共 47 条
[1]   THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].
AHLRICHS, R ;
SCHARF, P ;
EHRHARDT, C .
JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) :890-898
[2]   THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS [J].
AHLRICHS, R ;
TAYLOR, PR .
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1981, 78 (04) :315-324
[3]   GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].
ALMLOF, J ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077
[4]   ELECTRONIC AND GEOMETRIC STRUCTURES OF THE SCANDIUM CATIONS SCH+, SCCH3+, SCCH2+, AND SCCH+ [J].
ALVARADOSWAISGOOD, AE ;
HARRISON, JF .
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (10) :2757-2762
[5]   ELECTRONIC AND GEOMETRIC STRUCTURES OF THE CHROMIUM CATIONS CRH+, CRCH3+, CRCH2+, AND CRCH+ [J].
ALVARADOSWAISGOOD, AE ;
ALLISON, J ;
HARRISON, JF .
JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (12) :2517-2525
[6]   PERIODIC TRENDS IN GAS-PHASE M-H AND M-C BOND-ENERGIES [J].
ARMENTROUT, PB ;
GEORGIADIS, R .
POLYHEDRON, 1988, 7 (16-17) :1573-1581
[7]   ON CORRELATION IN THE 1ST ROW TRANSITION-METAL ATOMS [J].
BAUSCHLICHER, CW ;
WALCH, SP ;
PARTIDGE, H .
JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (02) :1033-1039
[8]   THEORETICAL CONFIRMATION OF A DELTA-4 GROUND-STATE FOR FEH [J].
BAUSCHLICHER, CW ;
LANGHOFF, SR .
CHEMICAL PHYSICS LETTERS, 1988, 145 (03) :205-210
[9]   DETECTION OF THE FREE-RADICALS FEH, COH, AND NIH BY FAR INFRARED-LASER MAGNETIC-RESONANCE [J].
BEATON, SP ;
EVENSON, KM ;
NELIS, T ;
BROWN, JM .
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (07) :4446-4448
[10]  
BENDER CF, 1971, J CHEM PHYS, V55, P7498
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