With currently used definitions of out-of-plane angle and bond angle internal coordinates, Cartesian derivatives have singularities, at "r2 in the former case and in the latter. If either of these occur during molecular mechanics or dynamics simulations, the forces are not well defined. To avoid suc
Intermolecular potential energy functions and Gruneisen Parameters of simple molecular crystals
✍ Scribed by V. Chandrasekharan; D. Farbre; M.M. Thiery; E. Uzan; M.C.A. Donkersloot; S.H. Walmsley
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 367 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
A general discussion of the Gruneisen parameter is Riven and the use to which it may be put in developing a theory of molecular crystals. Calculsiions are made to effect a comparison between theory and experiment for the lattice Raman bands of crystalline nitrogen (o-form) and their variation with pressure. Difficulties in the theoretical treatment of nitrogen are discussed and predictions are made for the case of carbon dioside, where these difficulties do not apply.
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