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Ab Initio Computation of the Duschinsky Mixing of Vibrations and Nonlinear Effects

✍ Scribed by Sando, Gerald M.; Spears, Kenneth G.


Book ID
125899040
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
80 KB
Volume
105
Category
Article
ISSN
1089-5639

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Ab initio molecular dynamics of C70. Int
✍ Giovanni Onida; Wanda Andreoni; Jorge Kohanoff; Michele Parrinello πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 620 KB

We present an ab initio calculation of the vibrational properties of C70 based on a Car-Parrinello simulation at low temperature and a self-consistent analysis of the atomic trajectories. We compare our results with inelastic neutron scattering and, whenever possible, with infrared and Raman measure