A THEORETICAL-STUDY OF THE SICN RADICAL

被引:33
作者
LARGOCABRERIZO, A [1 ]
机构
[1] UNIV KENT,CHEM LAB,CANTERBURY CT2 7NH,KENT,ENGLAND
关键词
D O I
10.1016/0009-2614(88)80230-6
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:95 / 98
页数:4
相关论文
共 18 条
[1]  
BINKLEY JS, 1983, GAUSSIAN 82
[2]   ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].
BROOKS, BR ;
LAIDIG, WD ;
SAXE, P ;
GODDARD, JD ;
YAMAGUCHI, Y ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653
[3]   STUDY OF ELECTRONIC-STRUCTURE OF MOLECULES .18. INTERACTION BETWEEN A LITHIUM ATOM AND A CYANO GROUP AS AN EXAMPLE OF A POLYTOPIC BOND [J].
CLEMENTI, E ;
KISTENMACHER, H ;
POPKIE, H .
JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (06) :2460-2466
[4]   POTENTIAL-ENERGY BARRIERS IN UNIMOLECULAR REARRANGEMENTS [J].
DYKSTRA, CE .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :25-52
[5]   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
[6]  
GUELIN M, 1986, ASTRON ASTROPHYS, V157, pL17
[7]   INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].
HARIHARA.PC ;
POPLE, JA .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222
[8]   MICROWAVE SPECTRUM, STRUCTURE, AND INTERNAL BARRIER OF METHYL SILANE [J].
KILB, RW ;
PIERCE, L .
JOURNAL OF CHEMICAL PHYSICS, 1957, 27 (01) :108-112
[9]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS [J].
KRISHNAN, R ;
BINKLEY, JS ;
SEEGER, R ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) :650-654
[10]   CONTRIBUTION OF TRIPLE SUBSTITUTIONS TO THE ELECTRON CORRELATION-ENERGY IN 4TH ORDER PERTURBATION-THEORY [J].
KRISHNAN, R ;
FRISCH, MJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (07) :4244-4245