ATOM EQUIVALENTS FOR RELATING ABINITIO ENERGIES TO ENTHALPIES OF FORMATION

被引：148

作者：

IBRAHIM, MR

SCHLEYER, PV

机构：

[1] FRIEDRICH ALEXANDER UNIV ERLANGEN NURNBERG,INST ORGAN CHEM,HENKESTR 42,D-8520 ERLANGEN,FED REP GER

[2] YARMOUK UNIV,FAC SCI,DEPT CHEM,IRBID,JORDAN

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1985年 / 6卷 / 03期

关键词：

D O I：

10.1002/jcc.540060302

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

页码：157 / 167

页数：11

共 20 条

[1]

Benson S.W., 1976, THERMOCHEMICAL KINET, Vsecond

[2] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[3] MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES [J].

BINKLEY, JS ;

POPLE, JA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (02) :229-236

[4]

COX JD, 1970, THERMOCHEMISTRY ORGA

[5]

DEWAR MJS, COMMUNICATION

[6] COMPARISON OF VARIOUS ISODESMIC AND HOMODESMOTIC REACTION HEATS WITH VALUES DERIVED FROM PUBLISHED ABINITIO MOLECULAR-ORBITAL CALCULATIONS [J].

GEORGE, P ;

TRACHTMAN, M ;

BRETT, AM ;

BOCK, CW .

JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1977, (08) :1036-1047

[7]

HADDON RC, UNPUB J AM CHEM SOC

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

HARIHARA.PC ;

POPLE, JA .

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

[9] EFFECT OF D-FUNCTIONS ON MOLECULAR-ORBITAL ENERGIES FOR HYDROCARBONS [J].

HARIHARAN, PC ;

POPLE, JA .

CHEMICAL PHYSICS LETTERS, 1972, 16 (02) :217-+

[10] MOLECULAR ORBITAL THEORY OF ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS .5. MOLECULAR THEORY OF BOND SEPARATION [J].

HEHRE, WJ ;

DITCHFIELD, R ;

RADOM, L ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (16) :4796-+

← 1 2 →