ABINITIO STUDY OF PROTON TRANSFERS INCLUDING EFFECTS OF ELECTRON CORRELATION

被引：84

作者：

SCHEINER, S

SZCZESNIAK, MM

BIGHAM, LD

机构：

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1983年 / 23卷 / 02期

关键词：

D O I：

10.1002/qua.560230243

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

收藏

页码：739 / 751

页数：13

相关论文

共 17 条

[1] MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES
BINKLEY, JS
POPLE, JA
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (02) : 229 - 236
[2] BINKLEY JS, 1981, 406 QUANT CHEM PROGR
[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +
[4] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES
HARIHARA.PC
POPLE, JA
[J]. THEORETICA CHIMICA ACTA, 1973, 28 (03): : 213 - 222
[5] CORRELATION EFFECTS ON BARRIERS TO PROTON-TRANSFER IN INTRAMOLECULAR HYDROGEN-BONDS - ENOL TAUTOMER OF MALONDIALDEHYDE STUDIED BY AB-INITIO SCF-CI CALCULATIONS
KARLSTROM, G
JONSSON, B
ROOS, B
WENNERSTROM, H
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (22) : 6851 - 6854
[6] THEORETICAL-STUDY OF SN2 REACTIONS - ABINITIO COMPUTATIONS ON HF AND CI LEVEL
KEIL, F
AHLRICHS, R
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (16) : 4787 - 4793
[7] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .20. BASIS SET FOR CORRELATED WAVE-FUNCTIONS
KRISHNAN, R
BINKLEY, JS
SEEGER, R
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (01) : 650 - 654
[8] CORRELATION EFFECTS ON ENERGY CURVES FOR PROTON-TRANSFER - CATION [H5O2]+
MEYER, W
JAKUBETZ, W
SCHUSTER, P
[J]. CHEMICAL PHYSICS LETTERS, 1973, 21 (01) : 97 - 102
[9] Note on an approximation treatment for many-electron systems
Moller, C
Plesset, MS
[J]. PHYSICAL REVIEW, 1934, 46 (07): : 0618 - 0622
[10] POPLE JA, 1976, INT J QUANTUM CHEM, P1