THEORETICAL-STUDY OF THE LOW-LYING TRIPLET AND SINGLET-STATES OF DIRADICALS .1. TETRAMETHYLENEETHANE

被引：65

作者：

NACHTIGALL, P ^{[1
]}

JORDAN, KD ^{[1
]}

机构：

[1] UNIV PITTSBURGH,DEPT CHEM,PITTSBURGH,PA 15260

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1992年 / 114卷 / 12期

关键词：

D O I：

10.1021/ja00038a042

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The geometry of the lowest energy singlet and triplet states of tetramethyleneethane have been optimized by means of the UHF, ROHF, and MCSCF methods, in order to obtain a better understanding of the importance of electron correlation for the geometries and the singlet-triplet gap. At the MCSCF(6,6)/DZP level of theory, both the singlet and triplet states are predicted to have D2 structures, with the ground state being the singlet and the triplet state lying 1.36 kcal/mol higher in energy.

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页码：4743 / 4747

页数：5

相关论文

共 16 条

[1]

Borden W. T., 1982, DIRADICALS, P1

[2] EFFECTS OF ELECTRON REPULSION IN CONJUGATED HYDROCARBON DIRADICALS [J].

BORDEN, WT ;

DAVIDSON, ER .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (14) :4587-4594

[3] RHF AND 2-CONFIGURATION SCF CALCULATIONS ARE INAPPROPRIATE FOR CONJUGATED DIRADICALS [J].

BORDEN, WT ;

DAVIDSON, ER ;

FELLER, D .

TETRAHEDRON, 1982, 38 (06) :737-739

[4] MULTIREFERENCE CONFIGURATION-INTERACTION TREATMENT OF POTENTIAL-ENERGY SURFACES - SYMMETRIC DISSOCIATION OF H2O IN A DOUBLE-ZETA BASIS [J].

BROWN, FB ;

SHAVITT, I ;

SHEPARD, R .

CHEMICAL PHYSICS LETTERS, 1984, 105 (04) :363-369

[5]

DAVIDSON ER, 1978, CHEM PHYS LETT, V52, P403

[6] TETRAMETHYLENEETHANE, A GROUND-STATE TRIPLET [J].

DOWD, P ;

CHANG, W ;

PAIK, YH .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (23) :7416-7417

[7]

Dowd P., 1970, J AM CHEM SOC, V92, P1066

[8] ABINITIO CALCULATIONS ON 1,2,4,5-TETRAMETHYLENEBENZENE AT GEOMETRIES OPTIMIZED BY PI-CI CALCULATIONS - PREDICTION OF A SINGLET GROUND-STATE FOR A DISJOINT DIRADICAL [J].

DU, P ;

HROVAT, DA ;

BORDEN, WT ;

LAHTI, PM ;

ROSSI, AR ;

BERSON, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (17) :5072-5074

[9] ABINITIO CALCULATIONS PREDICT A SINGLET GROUND-STATE FOR TETRAMETHYLENEETHANE [J].

DU, P ;

BORDEN, WT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (03) :930-931

[10] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+