A model for stretch-bend interactions in molecular force fields
β Scribed by Ian M. Mills
- Publisher
- Elsevier Science
- Year
- 1963
- Weight
- 746 KB
- Volume
- 19
- Category
- Article
- ISSN
- 0371-1951
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π SIMILAR VOLUMES
A new electrostatic model for the calculation of infrared intensities in molecular mechanics and molecular dynamics is presented. The model is based on atomic charges, atomic charge fluxes, and internal coordinate dipoles and their fluxes. The internal coordinate dipoles are used instead of atomic d
The interactions between the \(\mathrm{CH}\) stretching and bending vibrations in \(\mathrm{CH} X_{3}\)-type symmetrictop molecules have been studied. The previous curvilinear internal coordinate vibrational Hamiltonian (E. Kauppi and L. Halonen, J. Chem. Phys. 90, 6980-6992, 1989) has been improved
## Abstract In this study, we have focussed on typeβII polyanions such as [M~7~O~24~]^6β^, and we have developed and validated optimized force fields that include electrostatic and van der Waals interactions. These contributions to the total steric energy are described by the nonbonded term, which