An MO-theoretical calculation of solvent effect upon the NH3 + HF = NH4F reaction

[1]  H. Morita,et al.  CNDO/2 calculations and configuration analyses for some hydrogen-bonded systems , 1972 .

[2]  P. Cremaschi,et al.  The influence of solvation on the calculated activation energy for the reaction CH3F+F− , 1972 .

[3]  S. Ray.  A plausible theoretical model for the hydrated electron , 1971 .

[4]  P. Kollman,et al.  Nature of the hydrogen bond. Dimers involving electronegative atoms of the first row , 1971 .

[5]  P. Kollman,et al.  Theory of the Hydrogen Bond: Ab Initio Calculations on Hydrogen Fluoride Dimer and the Mixed Water–Hydrogen Fluoride Dimer , 1970 .

[6]  J. Pople,et al.  Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals , 1969 .

[7]  Satoshi Suzuki,et al.  Configuration Analysis in the LCAO Molecular Orbital Theory , 1969 .

[8]  E. Clementi.  Study of the Electronic Structure of Molecules. VI. Charge‐Transfer Mechanism for the NH3+HCl⇆NH4Cl Reaction , 1967 .

[9]  E. Clementi.  Study of the Electronic Structure of Molecules. II. Wavefunctions for the NH3+HCl→NH4Cl Reaction , 1967 .

[10]  S. Huzinaga,et al.  Gaussian-Expansion Methods for Molecular Integrals , 1966 .

[11]  S. Huzinaga,et al.  Gaussian Expansions of Atomic Orbitals , 1966 .

[12]  J. D. Swalen,et al.  Potential Function for the Inversion of Ammonia , 1962 .

[13]  M. V. Thiel,et al.  Infrared Spectra of Ammonia Suspended in Solid Nitrogen , 1962 .

[14]  Clemens C. J. Roothaan,et al.  New Developments in Molecular Orbital Theory , 1951 .

[15]  K. Fukui,et al.  Molecular orbital calculation of chemically interacting systems. Bimolecular nucleophilic substitution , 1972 .

[16]  K. Fukui,et al.  The significance of charge-transfer in the bond interchange , 1971 .

[17]  O. Matsuoka.  Gaussian expansion method for molecular integrals of molecular properties , 1971 .

[18]  David L. Beveridge,et al.  Approximate molecular orbital theory , 1970 .

[19]  R. Stewart.  Small Gaussian Expansions of Slater‐Type Orbitals , 1970 .

[20]  E. S. Amis,et al.  Solvent effects on reaction rates and mechanisms , 1966 .

[21]  Samuel Glasstone,et al.  The Theory Of Rate Processes , 1941 .