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Handbook of High-resolution Spectroscopy || Prediction of Vibrational Spectra from Ab Initio Theory

✍ Scribed by Quack, Martin; Merkt, Frédéric

Book ID
121362213
Publisher
John Wiley & Sons, Ltd
Year
2011
Tongue
English
Weight
177 KB
Category
Article
ISBN
0470749598

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📜 SIMILAR VOLUMES

Ab initio prediction of vibrational spec
Ab initio prediction of vibrational spectra: A database approach
✍ Peter Pulay; Geza Fogarasi; Xuefeng Zhou; Patterson W. Taylor 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 600 KB

Efforts to develop a database of quadratic force fields for organic molecules are described. The database is based on systematic ab initio calculations, scaled to reproduce the experimentally observed frequencies. The choice of the theoretical method, the basis sets, geometries, internal coordinates