Treatment of redundancies among internal coordinates in optimizing molecular mechanics force constants
- 1 November 1992
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 13 (9) , 1142-1150
- https://doi.org/10.1002/jcc.540130915
Abstract
No abstract availableKeywords
This publication has 14 references indexed in Scilit:
- Molecular mechanics force field for some vinyl and methyl substituted benzenesJournal of Molecular Structure, 1991
- Construction of molecular mechanics energy functions by mathematical transformation of ab initio force fields and structuresJournal of Computational Chemistry, 1991
- Molecular mechanics and force field calculations in vibrational spectroscopyJournal of Molecular Structure, 1989
- A modular strategy for generating starting conformations and data structures of polynucleotide helices for potential energy calculationsJournal of Computational Chemistry, 1988
- Maximally diagonal force constants in dependent angle-bending coordinatesJournal of Molecular Structure: THEOCHEM, 1988
- Uniquely defined harmonic force constants in redundant coordinatesJournal of Molecular Structure, 1987
- Redundant coordinates and lagrance equations for molecular vibrationsChemical Physics, 1977
- Redundant coordinates in harmonic force-field calculationsChemical Physics Letters, 1969
- Redundant vibrational coordinates. Part I. The harmonic potential functionJournal of Molecular Spectroscopy, 1964
- Bond torsion in the vibrations of the benzene moleculeTransactions of the Faraday Society, 1945