ABINITIO REACTION ENTHALPIES FOR SOME GAS-PHASE ACID-BASE NEUTRALIZATIONS

被引:8
作者
EWIG, CS
VANWAZER, JR
机构
关键词
D O I
10.1021/j100409a029
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 ;
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页码:4360 / 4363
页数:4
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共 16 条
[1]  
BARTMESS J, 1979, GAS PHASE ION CHEM, V2
[2]   EFFICIENT AND ACCURATE CALCULATION OF ANION PROTON AFFINITIES [J].
CHANDRASEKHAR, J ;
ANDRADE, JG ;
SCHLEYER, PV .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (18) :5609-5612
[3]   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
[4]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[5]   MOLECULAR-ORBITAL TREATMENT OF SUBSTITUENT EFFECTS .3. PROTON AFFINITIES OF SOME METHYL AND CARBOXYLATE ANIONS [J].
EDGECOMBE, KE ;
BOYD, RJ .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1984, 62 (12) :2887-2891
[6]  
EWIG CS, J AM CHEM SOC
[7]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .14. EXTENDED GAUSSIAN-TYPE BASES FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES - INCLUSION OF SECOND ROW ELEMENTS [J].
HEHRE, WJ ;
LATHAN, WA .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) :5255-&
[8]   ABINITIO 2ND ORDER MOLLER-PLESSET CALCULATION OF THE VIBRATIONAL-SPECTRA OF CYCLOBUTADIENE AND ITS ISOTOPIC DERIVATIVES [J].
HESS, BA ;
CARSKY, P ;
SCHAAD, LJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (04) :695-701
[9]  
HOPKINSON AC, 1977, PROGR THEORETICAL OR, V2
[10]   ABINITIO MO CALCULATIONS ON THE ACIDITIES OF WATER AND METHANOL, AND HYDROGEN-BOND ENERGIES OF THE CONJUGATE IONS WITH A WATER MOLECULE [J].
IKUTA, S .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1984, 5 (04) :374-380