EXTENSIVE THEORETICAL-STUDIES OF THE HYDROGEN-BONDED COMPLEXES (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H-, AND (NH3)2

被引:1109
作者
FRISCH, MJ
DELBENE, JE
BINKLEY, JS
SCHAEFER, HF
机构
[1] YOUNGSTOWN STATE UNIV, DEPT CHEM, YOUNGSTOWN, OH 44555 USA
[2] SANDIA NATL LABS, LIVERMORE, CA 94550 USA
[3] UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA
关键词
D O I
10.1063/1.450390
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:2279 / 2289
页数:11
相关论文
共 75 条
[1]   HYDROGEN-BOND STUDIES .71. AB-INITIO CALCULATION OF VIBRATIONAL STRUCTURE AND EQUILIBRIUM GEOMETRY IN HF-2 AND DF-2 [J].
ALMLOF, J .
CHEMICAL PHYSICS LETTERS, 1972, 17 (01) :49-52
[2]   AN INTERMOLECULAR POTENTIAL-ENERGY SURFACE FOR (HF)2 [J].
BARTON, AE ;
HOWARD, BJ .
FARADAY DISCUSSIONS, 1982, 73 :45-62
[3]   DETECTION OF THE HYDRONIUM ION (H3O+) BY HIGH-RESOLUTION INFRARED-SPECTROSCOPY [J].
BEGEMANN, MH ;
GUDEMAN, CS ;
PFAFF, J ;
SAYKALLY, RJ .
PHYSICAL REVIEW LETTERS, 1983, 51 (07) :554-557
[4]  
BINKLEY JS, 1983, INT J QUANTUM CHEM, P331
[5]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[6]  
BINKLEY JS, UNPUB J CHEM PHYS
[7]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[8]   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
[9]   PROTON AFFINITY OF WATER - A SCALE OF GAS-PHASE BASICITIES INCLUDING ETHYLENE AND WATER FROM ION-CYCLOTRON RESONANCE PROTON-TRANSFER EQUILIBRIA MEASUREMENTS [J].
COLLYER, SM ;
MCMAHON, TB .
JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (06) :909-911
[10]   KINETIC STUDY OF PROTON HYDRATE H+ (H2O)N EQUILIBRIA IN GAS-PHASE [J].
CUNNINGHAM, AJ ;
PAYZANT, JD ;
KEBARLE, P .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (22) :7627-+