AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - EVALUATION AND EXTENSION OF INITIAL PROCEDURES

被引：91

作者：

CHRISTOFFERSEN, RE

SPANGLER, D

HALL, GG

MAGGIORA, GM

机构：

[1] UNIV KANSAS, CHEM DEPT, LAWRENCE, KS 60644 USA

[2] UNIV KANSAS, DEPT BIOCHEM, LAWRENCE, KS 60644 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1973年 / 95卷 / 26期

关键词：

D O I：

10.1021/ja00807a005

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：8526 / 8536

页数：11

共 58 条

[1] THE EVALUATION OF INTEGRALS OCCURRING IN THE THEORY OF MOLECULAR STRUCTURE .1.2. [J].

BARNETT, MP ;

COULSON, CA .

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1951, 243 (864) :221-249

[2] ELECTRONIC SPECTRA OF ISOELECTRONIC AMIDES ACIDS AND ACYL FLUORIDES [J].

BASCH, H ;

ROBIN, MB ;

KUEBLER, NA .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (11) :5007-&

[3]

Bratoz S., 1967, ADV QUANTUM CHEM, V3, P209

[4] Ab initio SCF calculations for azulene and naphthalene [J].

Buenker, R. J. ;

Peyerimhoff, S. D. .

CHEMICAL PHYSICS LETTERS, 1969, 3 (01) :37-42

[5] AB INITIO SCF MO AND CI CALCULATIONS ON ELECTRONIC SPECTRUM OF BENZENE [J].

BUENKER, RJ ;

WHITTEN, JL ;

PETKE, JD .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) :2261-&

[6] AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - OXYGEN-CONTAINING MOLECULES [J].

CHENEY, BV ;

CHRISTOF.RE .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (07) :3503-+

[7] RESULTS OF AB-INITIO CALCULATIONS ON FORMAMIDE [J].

CHRISTENSEN, DH ;

KORTZEBORN, RN ;

BAK, B ;

LED, JJ .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (10) :3912-3922

[8] AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - HYDROCARBON CHARACTERIZATIONS [J].

CHRISTOF.RE ;

GENSON, DW ;

MAGGIORA, GM .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (01) :239-&

[9]

CHRISTOFFERSEN R.E., 1972, Advances in Quantum Chemistry, V6, P333

[10] Ab initio calculations on large molecules using molecular fragments. Preliminary investigations [J].

Christoffersen, Ralph E. ;

Maggiora, Gerald M. .

CHEMICAL PHYSICS LETTERS, 1969, 3 (06) :419-423

← 1 2 3 4 5 6 →