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Vibrational properties of C20 isomers, a semi-empirical study

✍ Scribed by Ferenc Varga; László Nemes; Gábor I. Csonka

Book ID
107807490
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
668 KB
Volume
376
Category
Article
ISSN
0022-2860

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Ab initio study of C20 isomers: geometry
Ab initio study of C20 isomers: geometry and vibrational frequencies
✍ Zhiqiang Wang; Paul Day; Ruth Pachter 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 361 KB

Geometry optimizations are performed for three isomers of C2o, namely the ring, bowl (corannulene-like), and cage (fullerene-like) configurations, using both the local density functional approximation (LDA), and gradient-corrected density functional theory (BLYP). The BLYP results confirm the previo