MO SCF CALCULATIONS ON PROTON AFFINITIES AND THEIR COMPARISON TO EXPERIMENTAL RESULTS

被引：6

作者：

RODE, BM

ENGELBRE.A

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1972年 / 16卷 / 03期

关键词：

D O I：

10.1016/0009-2614(72)80424-X

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：560 / +

共 10 条

[1] SAURE UND BASENSTARKE UND CHEMISCHE KONSTITUTION .3. RESONANZ-ENERGIE UND PROTONENAFFINITAT VON SAUREANIONEN [J].

BRIEGLEB, G .

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 1949, 4 (03) :171-178

[2] ROLE OF CONFIGURATION INTERACTION IN SEMI-EMPIRICAL METHODS - (CI CALCULATIONS OF ENERGY SURFACES) [J].

JAKUBETZ, W ;

LISCHKA, H ;

ROSMUS, P ;

SCHUSTER, P .

CHEMISTRY AND PHYSICS OF LIPIDS, 1971, 11 (01) :38-&

[3] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .I. INVARIANT PROCEDURES [J].

POPLE, JA ;

SANTRY, DP ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S129-+

[4] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .2. CALCULATIONS WITH COMPLETE NEGLECT OF DIFFERENTIAL OVERLAP [J].

POPLE, JA ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S136-+

[5] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .3. CNDO RESULTS FOR AB2 AND AB3 SYSTEMS [J].

POPLE, JA ;

SEGAL, GA .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) :3289-&

[6]

PORCHAM W, 1971, Z PHYS CHEM-LEIPZIG, V248, P177

[7]

RODE BM, TO BE PUBLISHED

[8]

RODE BM, IN PRESS

[9] LCAO-MO-SCF-CALCULATIONS ON STABILITY AND STEREOCHEMISTY OF HYDROGEN BONDS .6. LCAO-MO-CALCULATION ON MOLECULAR STRUCTURE [J].

SCHUSTER, P .

THEORETICA CHIMICA ACTA, 1970, 19 (02) :212-&

[10]

SEEL F, 1965, GRUNDLAGEN ANALYTISC, P331

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