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Geometrical and Virbrational DFT Studies of HOBr×(H2O)n Clusters (n = 1—4).

✍ Scribed by Cristina Maria P. Santos; Roberto B. Faria; Wagner B. De Almeida; Juan O. Machuca-Herrera; Sergio P. Machado


Publisher
John Wiley and Sons
Year
2003
Weight
71 KB
Volume
34
Category
Article
ISSN
0931-7597

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✍ Maofa Ge; Jikang Feng; Cheng Yang; Zhiru Li; Chiachung Sun 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 298 KB 👁 2 views

The geometric configurations and electronic structures of the Ti C n 2 n Ž . n s 1᎐6 clusters were studied by using the quantum chemical ab initio density Ž . Ž . functional theory DFT method. Our studies showed that these Ti C n s 1᎐6 could n 2 n grow gradually to form cyclic clusters through the s