AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS - FIRST ORDER ELECTRONIC PROPERTIES FOR HYDROCARBONS

被引：27

作者：

MAGGIORA, GM

GENSON, DW

CHRISTOF.RE

机构：

来源：

THEORETICA CHIMICA ACTA | 1971年 / 22卷 / 04期

关键词：

D O I：

10.1007/BF01036037

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：337 / &

共 38 条

[1] QUANTUM THEORY OF STRUCTURE AND DYNAMICS [J].

ALLEN, LC .

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1969, 20 :315-+

[2] ELECTRIC-FIELD GRADIENTS IN LIQUIDS BY DEUTERON QUADRUPOLE RELAXATION [J].

BONERA, G ;

RIGAMONTI, A .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (01) :175-+

[3] ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].

BOYS, SF .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554

[4] QUADRUPOLE MOMENTS OF SOME SIMPLE MOLECULES [J].

BUCKINGHAM, AD ;

DISCH, RL ;

DUNMUR, DA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1968, 90 (12) :3104-+

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

Buenker, R. J. ;

Peyerimhoff, S. D. .

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

[6] GEOMETRY OF MOLECULES .2. DIBORANE AND ETHANE [J].

BUENKER, RJ ;

PEYERIMHOFF, SD ;

ALLEN, LC ;

WHITTEN, JL .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (08) :2835-+

[7] NMR DETERMINATION OF DEUTERIUM QUADRUPOLE COUPLING CONSTANTS IN NEMATIC SOLUTIONS [J].

CASPARY, WJ ;

MILLETT, F ;

REICHBAC.M ;

DAILEY, BP .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (02) :623-&

[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] 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

[10]

CHRISTOFFERSEN RE, IN PRESS

← 1 2 3 4 →