MOLECULAR-ORBITAL STUDY OF SOME PROTONATED BASES

被引：142

作者：

DELBENE, JE ^{[1
]}

FRISCH, MJ ^{[1
]}

RAGHAVACHARI, K ^{[1
]}

POPLE, JA ^{[1
]}

机构：

[1] CARNEGIE MELLON UNIV, DEPT CHEM, PITTSBURGH, PA 15213 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1982年 / 86卷 / 09期

关键词：

D O I：

10.1021/j100206a013

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：1529 / 1535

页数：7

共 37 条

[1]

AUE DH, 1979, GAS PHASE ION CHEM, V2, P1

[2] AB-INITIO INVESTIGATION OF HCO+ AND COH+ MOLECULE-IONS - STRUCTURE AND POTENTIAL SURFACES FOR DISSOCIATION IN GROUND AND EXCITED-STATES [J].

BRUNA, PJ ;

PEYERIMHOFF, SD ;

BUENKER, RJ .

CHEMICAL PHYSICS, 1975, 10 (2-3) :323-334

[3] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .17. GEOMETRIES AND BINDING-ENERGIES OF 2ND-ROW MOLECULES - COMPARISON OF 3 BASIS SETS [J].

COLLINS, JB ;

SCHLEYER, PV ;

BINKLEY, JS ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (12) :5142-5151

[4] AB-INITIO LCAO-MO-SCF STUDY OF REACTION PATHS FOR PROTON-TRANSFER IN AMMONIUM AQUEOUS-SOLUTION [J].

DELPUECH, JJ ;

SERRATRICE, G ;

STRICH, A ;

VEILLARD, A .

MOLECULAR PHYSICS, 1975, 29 (03) :849-871

[5] SCF-CI STUDIES OF CORRELATION EFFECTS ON HYDROGEN-BONDING AND ION HYDRATION - SYSTEMS - H2O,H+ . H2O, LI+ . H2O, F- . H2O, AND H2O . H2O [J].

DIERCKSEN, GHF ;

KRAEMER, WP ;

ROOS, BO .

THEORETICA CHIMICA ACTA, 1975, 36 (04) :249-274

[6] VINYLIDENE-ACETYLENE REARRANGEMENT - SELF-CONSISTENT ELECTRON PAIRS STUDY OF A MODEL UNIMOLECULAR REACTION [J].

DYKSTRA, CE ;

SCHAEFER, HF .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (05) :1378-1382

[7] RELATIVE PROTON AFFINITIES OF METHYL-SUBSTITUTED AMINES - DEPENDENCE ON BASIS SET [J].

EADES, RA ;

WEIL, DA ;

DIXON, DA ;

DOUGLASS, CH .

JOURNAL OF PHYSICAL CHEMISTRY, 1981, 85 (08) :981-986

[8] A RAPIDLY CONVERGENT DESCENT METHOD FOR MINIMIZATION [J].

FLETCHER, R ;

POWELL, MJD .

COMPUTER JOURNAL, 1963, 6 (02) :163-&

[9]

FRISCH MJ, 1981, CHEM PHYS LETT, V83, P240, DOI 10.1016/0009-2614(81)85453-X

[10] A SYSTEMATIC STUDY OF THE EFFECT OF TRIPLE SUBSTITUTIONS ON THE ELECTRON CORRELATION-ENERGY OF SMALL MOLECULES [J].

FRISCH, MJ ;

KRISHNAN, R ;

POPLE, JA .

CHEMICAL PHYSICS LETTERS, 1980, 75 (01) :66-68

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