ACCURATE ABINITIO CALCULATIONS ON SINGLET-TRIPLET SEPARATION IN METHYLENE

被引：137

作者：

BAUSCHLICHER, CW ^{[1
]}

SHAVITT, I ^{[1
]}

机构：

[1] OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1978年 / 100卷 / 03期

关键词：

D O I：

10.1021/ja00471a012

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：739 / 743

页数：5

共 36 条

[1] STRUCTURE AND ENERGETICS OF SIMPLE CARBENES CH2, CHF, CHCL, CHBR, CF2, AND CCL2 [J].

BAUSCHLICHER, CW ;

SCHAEFER, HF ;

BAGUS, PS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (22) :7106-7110

[2] SINGLET-TRIPLET ENERGY SEPARATION, WALSH-MULLIKEN DIAGRAMS, AND SINGLET D-POLARIZATION EFFECTS IN METHYLENE [J].

BENDER, CF ;

ALLEN, LC ;

SCHAEFER, HF ;

FRANCESC.DR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (20) :6888-+

[3] ELECTRONIC SPLITTING BETWEEN 2B1 AND 2A1 STATES OF NH2 RADICAL [J].

BENDER, CF ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (10) :4798-&

[4] FLASH PHOTOLYSIS OF KETENE AND DIAZOMETHANE - PRODUCTION AND REACTION KINETICS OF TRIPLET AND SINGLE METHYLENE [J].

BRAUN, W ;

BASS, AM ;

PILLING, M .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) :5131-&

[5] CHEMICAL EVIDENCE FOR A SMALL CH2(1A1)-CH2(3SIGMAG-) ELECTRONIC TERM DIFFERENCE [J].

CARR, RW ;

EDER, TW ;

TOPOR, MG .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (12) :4716-&

[6] GROUND-STATES OF MOLECULES .31. MINDO-3 STUDY OF CH2, NH2+, AND O2 [J].

DEWAR, MJS ;

HADDON, RC ;

LI, WK ;

THIEL, W ;

WEINER, PK .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (16) :4540-4545

[7] 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-+

[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .4. REPRESENTATION OF POLARIZATION FUNCTIONS FOR FIRST ROW ATOMS AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) :3958-&

[9] KINETIC EVIDENCE FOR A LARGE SEPARATION BETWEEN SINGLET AND TRIPLET METHYLENE [J].

FREY, HM .

JOURNAL OF THE CHEMICAL SOCIETY-CHEMICAL COMMUNICATIONS, 1972, (18) :1024-+

[10] KINETICS OF METHYLENE ADDITION TO CIS-BUT-2-ENE AND TRANS-BUT-2-ENE - FURTHER EVIDENCE FOR ENERGY SEPARATION BETWEEN TRIPLET AND SINGLET METHYLENE [J].

FREY, HM ;

KENNEDY, GJ .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1977, 73 :164-170

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