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Ab initio HF and DFT calculations on an organic non-linear optical material

✍ Scribed by Davut Avcı; Adil Başoğlu; Yusuf Atalay


Book ID
106538521
Publisher
Springer
Year
2009
Tongue
English
Weight
392 KB
Volume
21
Category
Article
ISSN
1040-0400

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A Conformational Study on Silacyclohexan
✍ Ingvar Arnason; Gudjon K. Thorarinsson; Eberhard Matern 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 German ⚖ 545 KB

The structures and relative energies for the basic conformations of silacyclohexane 1 have been calculated using HF, RI-MP2, RI-DFT and MM3 methods. All methods predict the chair form to be the dominant conformation and all of them predict structures which are in good agreement with experimental dat