An investigation into intramolecular hydrogen bonding: impact of basis set and electron correlation on the ab initio conformational analysis of 1,2-ethanediol and 1,2,3-propanetriol
- 1 November 1994
- journal article
- Published by Elsevier in Journal of Molecular Structure: THEOCHEM
- Vol. 314 (1-2) , 169-190
- https://doi.org/10.1016/0166-1280(94)03809-y
Abstract
No abstract availableThis publication has 59 references indexed in Scilit:
- Ab initio potentials for the calculation of the dynamical and elastic properties of ?-quartzPhysics and Chemistry of Minerals, 1993
- A molecular mechanics valence force field for sulfonamides derived by ab initio methodsThe Journal of Physical Chemistry, 1991
- Construction of molecular mechanics energy functions by mathematical transformation of ab initio force fields and structuresJournal of Computational Chemistry, 1991
- Interatomic force fields for silicas, aluminophosphates, and zeolites: Derivation based onab initiocalculationsPhysical Review B, 1991
- Maximally diagonal force constants in dependent angle-bending coordinates. II. Implications for the design of empirical force fieldsJournal of the American Chemical Society, 1990
- On the use of conformationally dependent geometry trends from ab initio dipeptide studies to refine potentials for the empirical force field CHARMMJournal of Computational Chemistry, 1990
- Molecular mechanics. The MM3 force field for hydrocarbons. 1Journal of the American Chemical Society, 1989
- Generalized Mo/ller–Plesset perturbation theory: Second order results for two-configuration, open-shell excited singlet, and doublet wave functionsThe Journal of Chemical Physics, 1989
- Maximally diagonal force constants in dependent angle-bending coordinatesJournal of Molecular Structure: THEOCHEM, 1988
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934