MOLECULAR-ORBITAL STUDY OF THE COMPLEXES (AHN)2H+ FORMED FROM NH3, OH2, FH, PH3, SH2, AND CIH

被引：120

作者：

DELBENE, JE ^{[1
]}

FRISCH, MJ ^{[1
]}

POPLE, JA ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1985年 / 89卷 / 17期

关键词：

D O I：

10.1021/j100263a019

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：3669 / 3674

页数：6

共 30 条

[1]

AUSLOOS P, 1975, INTERACTION IONS MOL

[2]

Bowers M. T., 1979, GAS PHASE ION CHEM, V2

[3]

Bowers MT, 1979, GAS PHASE ION CHEM, V1

[4] EFFICIENT DIFFUSE FUNCTION-AUGMENTED BASIS SETS FOR ANION CALCULATIONS. III. THE 3-21+G BASIS SET FOR FIRST-ROW ELEMENTS, LI-F [J].

CLARK, T ;

CHANDRASEKHAR, J ;

SPITZNAGEL, GW ;

SCHLEYER, PV .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (03) :294-301

[5] MOLECULAR-ORBITAL STUDY OF SOME PROTONATED BASES [J].

DELBENE, JE ;

FRISCH, MJ ;

RAGHAVACHARI, K ;

POPLE, JA .

JOURNAL OF PHYSICAL CHEMISTRY, 1982, 86 (09) :1529-1535

[6] 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

[7] STRONG, POSITIVE-ION HYDROGEN-BONDS - THE BINARY COMPLEXES FORMED FROM NH3, OH2, FH, PH3, SH2, AND CIH [J].

DESMEULES, PJ ;

ALLEN, LC .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (09) :4731-4748

[8] SCF LCGO MO STUDIES ON FLUORONIUM ION FH2+ AND ITS HYDROGEN-BONDING INTERACTION WITH HYDROGEN-FLUORIDE FH [J].

DIERCKSEN, GH ;

NIESSEN, WV ;

KRAEMER, WP .

THEORETICA CHIMICA ACTA, 1973, 31 (03) :205-214

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

HARIHARA.PC ;

POPLE, JA .

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

[10] GAS-PHASE ION EQUILIBRIA STUDIES OF PROTON IN HYDROGEN-SULFIDE AND HYDROGEN SULFIDE WATER MIXTURES - STABILITIES OF HYDROGEN-BONDED COMPLEXES - H+(H2S)X(H2O)Y [J].

HIRAOKA, K ;

KEBARLE, P .

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1977, 55 (01) :24-28

← 1 2 3 →