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Unusual Electronic and Bonding Properties of the Zintl Phase Ca5Ge3 and Related Compounds. A Theoretical Analysis

โœ Scribed by Anja-Verena Mudring; John D. Corbett


Publisher
John Wiley and Sons
Year
2004
Weight
54 KB
Volume
35
Category
Article
ISSN
0931-7597

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Molecular orbital calculations are reported on the structure and electronic properties of both 2-nitrophenylcyanate and 2-nitrophenylthiocyanate using both the semiempirical AM1 and I' M3 methods and the ab initio 3-21G and 6-31G\*\* basis sets. The resulting structures are compared with crystallogr