Treatment of hydrogen bonding in SINDO1

For the treatment of hydrogen bonding in SINDO1, 2p orbitals are introduced on hydrogen. The optimization of the orbital exponent together with the generation of approximate formulas for the core attraction integrals is sufficient to obtain good geometries and binding energies in hydrogen bonded systems. The method is applied to the dimers (H2O)2, (NH3)2, (HF)2, (HCOOH)2, (HCN)2, (H2S)2, and (HCI)2, mixed dimers NH3 · H2O and H2O · HCN, and cyclic polymers (HF)n(n = 3, 4, 6). © 1993 John Wiley & Sons, Inc.

[1]  E. J. Campbell,et al.  The vibrational ground state rotational spectroscopic constants and structure of the HCN dimer , 1981 .

[2]  A. J. Hopfinger,et al.  Treatment of hydrogen bonding within CNDO/2 and MINDO/3: CNDO/2H and MINDO/3H , 1982 .

[3]  G. T. Fraser,et al.  Microwave and infrared characterization of several weakly bound NH3 complexesa) , 1985 .

[4]  H. Schaefer,et al.  Extensive theoretical studies of the hydrogen‐bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H−, and (NH3)2 , 1986 .

[5]  J. D. Bene.  Ab initio molecular orbital study of the structures and energies of neutral and charged bimolecular complexes of water with the hydrides AHn (A = nitrogen, oxygen, fluorine, phosphorus, sulfur, and chlorine) , 1988 .

[6]  Karl Jug,et al.  SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization , 1980 .

[7]  R. C. Cohen,et al.  Multidimensional hydrogen tunneling dynamics in the ground vibrational state of the ammonia dimer , 1992 .

[8]  John S. Muenter,et al.  THE STRUCTURE OF WATER DIMER FROM MOLECULAR BEAM ELECTRIC RESONANCE SPECTROSCOPY: PARTIALLY DEUTERATED DIMERS , 1977 .

[9]  W. Klemperer,et al.  The molecular beam spectrum and the structure of the hydrogen fluoride dimer , 1984 .

[10]  A. Isaev,et al.  MNDO calculations on hydrogen bonds. Modified function for core-core repulsion , 1984 .

[11]  Z. Maksić,et al.  Theoretical Models of Chemical Bonding , 1991 .

[12]  A. Pine,et al.  High resolution spectrum of the HCl dimer , 1984 .

[13]  A. Karpfen.  Ab initio studies on hydrogen‐bonded clusters: Structure and vibrational spectra of cyclic (HF)n complexes , 1990 .

[14]  Eamonn F. Healy,et al.  Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .

[15]  E. Woodbridge,et al.  Infrared spectra of matrix‐isolated monomeric and dimeric hydrogen sulfide in solid O2 , 1986 .

[16]  M. Dewar,et al.  Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters , 1977 .

[17]  S. Scheiner,et al.  Basis sets for molecular interactions. 2. Application to H3NHF, H3NHOH, H2OHF, (NH3)2, and H3CHOH2 , 1987 .

[18]  Alan S. Pine,et al.  Hydrogen bond energies of the HF and HCl dimers from absolute infrared intensities , 1986 .

[19]  H. S. Gutowsky,et al.  Structure and dynamics of the H2O–HCN dimer , 1992 .

[20]  R. Rein,et al.  A MINDO/3 study of some hydrogen-bonded systems , 1978 .

[21]  Michael J. S. Dewar,et al.  Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method , 1975 .

[22]  Karl Jug,et al.  Development and parametrization of sindo1 for second‐row elements , 1987 .

[23]  Larry A. Curtiss,et al.  Studies of molecular association in H2O and D2O vapors by measurement of thermal conductivity , 1979 .

[24]  P. Wormer,et al.  Computational exploration of the six-dimensional vibration-rotation-tunneling dynamics of (NH3)2 , 1992 .

[25]  R. Amos.  Structures, harmonic frequencies and infrared intensities of the dimers of H2O and H2S , 1986 .

[26]  A. Balaban,et al.  A Reinvestigation of the Structure of Monomer and Dimer Formic Acid by Gas Electron Diffraction Technique. , 1969 .

[27]  Gerald T. Fraser,et al.  Ammonia dimer: Further structural studies , 1987 .

[28]  S. Scheiner,et al.  Structure, Energetics, and Vibrational Spectra of H-Bonded Systems. Dimers and Trimers of HF and HCl , 1988 .

[29]  Gilles Klopman,et al.  Hydrogen bonding in the MINDO/3 approximation [23] , 1978 .

[30]  B. Howard,et al.  An intermolecular potential-energy surface for (HF)2 , 1982 .

[31]  N. Handy,et al.  Ab initio calculation for properties of hydrogen bonded complexes H3N⋯HCN, HCN⋯HCN, HCN⋯HF, H2O⋯HF , 1986 .

[32]  T. Dyke,et al.  Rotational spectra and structure of the ammonia–water complex , 1985 .

[33]  Karl Jug,et al.  SINDO1 II. Application to ground states of molecules containing carbon, nitrogen and oxygen atoms , 1980 .

[34]  R. Ahlrichs,et al.  Intermolecular potentials for ammonia based on the test particle model and the coupled pair functional method , 1986 .

[35]  A. Voityuk,et al.  MNDO calculations of systems containing hydrogen bonds , 1987 .