On the application of ‘restoring force balance’ condition for the evaluation of force fields of some polyatomic molecules
✍ Scribed by PL. RM. Palaniappan; S. Karunanithi
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 2010
- Weight
- 257 KB
- Volume
- 88
- Category
- Article
- ISSN
- 0037-9646
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📜 SIMILAR VOLUMES
Relaxed" force constants ate uniquely defined for systems mvolvmg redundant coordinates, in contradlstmctton to the usual "rlgd" force constants, and thus thcu use allows me3mngful correlallons to be made between force fields calculatcd for rcxtants. tranntion state, and product of a chemical reacti
## Abstract Complexes of alkali and alkaline earth cations with organic compounds are modeled by describing ionligand interaction energies with pair potentials and intraligand as well as interligand energies with the MM2 potential. New pair potentials for the interaction of Li^+^, Na^+^, K^+^, Mg^2