Molecular mechanics and force field calculations in vibrational spectroscopy
- 1 April 1989
- journal article
- Published by Elsevier in Journal of Molecular Structure
- Vol. 195, 111-132
- https://doi.org/10.1016/0022-2860(89)80163-2
Abstract
No abstract availableKeywords
This publication has 34 references indexed in Scilit:
- A molecular mechanics force field for conformational analysis of alkanethiols and thioethersJournal of Molecular Structure, 1987
- An out-of-plane force field for some benzene derivatives having unsaturated substituentsSpectrochimica Acta Part A: Molecular Spectroscopy, 1986
- The conformational equilibria and the IR and Raman spectra of 2‐(choromethyl)‐2‐methyl‐1,3‐dichloropropaneJournal of Raman Spectroscopy, 1986
- A transferable valence force field for polyatomic molecules. A scheme for glycolic acid and methyl glycolateSpectrochimica Acta Part A: Molecular Spectroscopy, 1983
- Born–Oppenheimer energy surfaces of similar molecules: Interrelations between bond lengths, bond angles, and frequencies of normal vibrations in alkanesThe Journal of Chemical Physics, 1982
- A transferable valence force field for polyatomic moleculesJournal of Molecular Spectroscopy, 1980
- Calculation of molecular properties using force fields. Applications in organic chemistryPublished by Springer Nature ,1976
- Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrizationJournal of the American Chemical Society, 1972
- Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of AlkanesThe Journal of Chemical Physics, 1970
- Consistent Force Field for Calculations of Conformations, Vibrational Spectra, and Enthalpies of Cycloalkane and n-Alkane MoleculesThe Journal of Chemical Physics, 1968