A THEORETICAL COMPARISON OF THE LOWEST-LYING SINGLET AND TRIPLET-STATES OF H2CBE AND OF HCBEH

被引：13

作者：

LUKE, BT ^{[1
]}

POPLE, JA ^{[1
]}

SCHLEYER, PV ^{[1
]}

机构：

[1] FRIEDRICH ALEXANDER UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,D-8520 ERLANGEN,FED REP GER

来源：

CHEMICAL PHYSICS LETTERS | 1983年 / 97卷 / 03期

关键词：

D O I：

10.1016/0009-2614(83)80004-9

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

页码：265 / 269

页数：5

共 21 条

[1] CARBON-BERYLLIUM BINDING IN CH2BE [J].

BINKLEY, JS ;

SEEGER, R ;

POPLE, JA ;

DILL, JD ;

SCHLEYER, PV .

THEORETICA CHIMICA ACTA, 1977, 45 (01) :69-72

[2] ABINITIO MOLECULAR-ORBITAL CALCULATIONS ON BERYLLIUM AND MAGNESIUM ATOM REACTIONS WITH WATER [J].

CURTISS, LA ;

FRURIP, DJ .

CHEMICAL PHYSICS LETTERS, 1980, 75 (01) :69-74

[3]

CUTHBERTSON AF, 1982, J MOL STRUCT, V87, P71

[4]

DAVIDSON ER, 1982, DIRADICALS, P73

[5] MOLECULAR-ORBITAL THEORY OF ELECTRONIC-STRUCTURE OF MOLECULES .34. STRUCTURES AND ENERGIES OF SMALL COMPOUNDS CONTAINING LITHIUM OR BERYLLIUM - IONIC, MULTICENTER, AND COORDINATE BONDING [J].

DILL, JD ;

SCHLEYER, PV ;

BINKLEY, JS ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (19) :6159-6173

[6]

GIMARC BM, 1979, MOL STRUCTURE BONDIN

[7] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES [J].

HARIHARA.PC ;

POPLE, JA .

THEORETICA CHIMICA ACTA, 1973, 28 (03) :213-222

[8] 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

[9] APPROXIMATE 4TH-ORDER PERTURBATION-THEORY OF ELECTRON CORRELATION ENERGY [J].

KRISHNAN, R ;

POPLE, JA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (01) :91-100

[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

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