## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
An Ab Initio Study of Potential Energy Surfaces for N 8 Isomers
β Scribed by Chung, Gyusung; Schmidt, Michael W.; Gordon, Mark S.
- Book ID
- 119954507
- Publisher
- American Chemical Society
- Year
- 2000
- Tongue
- English
- Weight
- 54 KB
- Volume
- 104
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
One-dimensional potential energy expansions in stretching, bending and rigid-body translational and rotational coordinates up to fourth order have been calculated for bound Hz0 molecules by ab initio MO LCAO SCF methods. Water in crystalline ice and LiOH.H20 have been simulated by calculations on (H
A potential function expressed by intermolecular overlap integrals between localized molecular orbitals for water is proposed for liquid state simulations. The parameters for the potential function are calculated using the interaction energies resulting from ab initio calculations based on the MetIl