Calculation of intramolecular force fields from second‐derivative tensors

A practical procedure (FUERZA) to obtain internal force constants from Cartesian second derivatives (Hessians) is presented and discussed. It allows a systematic analysis of pair atomic interactions in a molecular system, and it is fully invariant to the choice of internal coordinates of the molecule. Force constants for bonds or for any pair of atoms in general are defined by means of the eigenanalysis of their pair interaction matrix. Force constants for the angles are obtained from their corresponding two-pair interaction matrices of the two bonds or distances forming the angle, and the dihedral force constants are similarly obtained using their corresponding three-pair interaction matrices. © 1996 John Wiley & Sons, Inc.

[1]  Yoshio Inoue,et al.  General parameterization of a reaction field theory combined with the boundary element method , 1994, J. Comput. Chem..

[2]  Max Diem,et al.  Introduction to modern vibrational spectroscopy , 1993 .

[3]  Kenneth M. Merz,et al.  An examination of a density functional/molecular mechanical coupled potential , 1995, J. Comput. Chem..

[4]  Bruce R. Gelin,et al.  Molecular modeling of polymer structures and properties , 1994 .

[5]  D. Salahub,et al.  New algorithm for the optimization of geometries in local density functional theory , 1990 .

[6]  P. Politzer,et al.  A density functional/molecular dynamics study of the structure of liquid nitromethane , 1994 .

[7]  Cornelis Altona,et al.  Force field parameters for sulfates and sulfamates based on ab initio calculations: Extensions of AMBER and CHARMm fields , 1995, J. Comput. Chem..

[8]  M. Karplus,et al.  CHARMM: A program for macromolecular energy, minimization, and dynamics calculations , 1983 .

[9]  Benny G. Johnson,et al.  The performance of a family of density functional methods , 1993 .

[10]  Peter Pulay,et al.  Systematic AB Initio Gradient Calculation of Molecular Geometries, Force Constants, and Dipole Moment Derivatives , 1979 .

[11]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[12]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[13]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

[14]  J. Murray,et al.  Theoretical analyses of O2/H2O systems under normal and supercritical conditions , 1994 .

[15]  Mounzer Dagher,et al.  The true diatomic potential as a perturbed Morse function , 1995, J. Comput. Chem..