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Structural and vibrational properties of neopentane and tetramethylsilane using ab initio mo calculations

✍ Scribed by Jason R. Guth; Anthony C. Hess


Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
669 KB
Volume
124
Category
Article
ISSN
0301-0104

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Ab initio vibrational and dielectric pro
✍ R. Vali πŸ“‚ Article πŸ“… 2009 πŸ› Elsevier Science 🌐 English βš– 872 KB

For the yttrium orthovanadate YVO 4 with a tetragonal zircon-type structure, the first complete set of Raman-active and IR-active phonon modes has been calculated using ab initio density functional perturbation theory. The calculated IR reflectivity spectra are in good agreement with available exper