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Valence electron structure and bonding features of RuB2and OsB2: The empirical electron theory calculations

✍ Scribed by XiaoGuang Luo; JinPing Li; Ping Hu; ShanLiang Dong


Publisher
SP Science China Press
Year
2010
Tongue
English
Weight
370 KB
Volume
53
Category
Article
ISSN
1006-9321

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Extended basis set calculations have been performed for the ground state of 0.12 using CI(SD) and the coupled pair functional (CPF) method, a size-consistent moditication of CI(SD). Special emphasis is ,&en to the discussion of (lj Scis saturation effects (up to g functions were included). a) effect