CALCULATION OF TOTAL MOLECULAR-ENERGIES FROM AN APPROXIMATE RELATION BETWEEN SCF ORBITAL, ATOMIC ELECTRONIC REPULSION, AND TOTAL SCF ENERGIES

被引：5

作者：

DONATI, E ^{[1
]}

CASTRO, EA ^{[1
]}

FERNANDEZ, FM ^{[1
]}

机构：

[1] INST NACL INVEST FIS TEOR & APLICADAS,SECC QUIM TEOR,SUCURSAL 4,CASILLA CORREO 16,RA-1900 LA PLATA,ARGENTINA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1982年 / 22卷 / 02期

关键词：

D O I：

10.1002/qua.560220218

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：429 / 431

页数：3

共 19 条

[1] EXTENDED HUCKEL THEORY + MOLECULAR HARTREE-FOCK SCF THEORY [J].

BOER, FP ;

NEWTON, MD ;

LIPSCOMB, WN .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1964, 52 (04) :890-&

[2] ELECTRONIC STRUCTURES FOR ENERGY-RICH PHOSPHATES [J].

BOYD, DB ;

LIPSCOMB, WN .

JOURNAL OF THEORETICAL BIOLOGY, 1969, 25 (03) :403-&

[3] NEAR-MINIMUM BASIS SET SCF CALCULATIONS ON HC1 AS A SOURCE OF TRANSFERABLE PARAMETERS [J].

BOYD, DB .

THEORETICA CHIMICA ACTA, 1971, 20 (03) :273-&

[4] MOLECULAR ORBITALS FOR LARGE MOLECULES .V. PARAMETERIZATION FROM SCF MATRICES OF RELATED SMALL MOLECULES [J].

BOYD, DB ;

LIPSCOMB, WN .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (11) :4955-&

[5] APPROXIMATE RELATIONS BETWEEN ORBITAL SCF ENERGIES AND TOTAL SCF ENERGIES IN MOLECULES [J].

BOYD, DB .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (04) :1787-1788

[6]

CASTRO EA, 1981, CHEM SCRIPTA, V18, P47

[7] ON THE SYSTEMATIC BEHAVIOR OF TOTAL HARTREE-FOCK SCF ENERGY IN ATOMS AND IONS [J].

CASTRO, EA ;

FERNANDEZ, FM ;

MARANON, J .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1981, 14 (15) :L477-L480

[8] THE TOTAL HARTREE-FOCK ENERGY-EIGENVALUE SUM RELATIONSHIP IN ATOMS AND IONS [J].

CASTRO, EA ;

VILLATA, L ;

FERNANDEZ, FM .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (01) :592-594

[9]

CASTRO EA, 1979, INT J QUANTUM CHEM, V15, P355, DOI 10.1002/qua.560150309

[10]

CASTRO EA, 1978, AN ASOC QUIM ARGENT, V66, P173

← 1 2 →