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Predicting Raman Spectra Using Density Functional Theory

✍ Scribed by Fairchild, Steven Z.; Bradshaw, Charles F.; Su, Wansheng; Guharay, Samar K.


Book ID
115366253
Publisher
Society for Applied Spectroscopy
Year
2009
Tongue
English
Weight
468 KB
Volume
63
Category
Article
ISSN
0003-7028

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Density functional theory study of vibra
✍ Xuefeng Zhou; Christine J.M. Wheeless; Ruifeng Liu πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 806 KB

Harmonic vibrational frequencies of several small organic molecules which were used to validate the scaled quantum mechanical (SQM) force field procedure of Pulay et al. were calculated using six popular density functional (DR) methods and compared with experimental results. The combination of Becke