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Electronic structure calculations for the molecules Si2 and Ge2 using all electron ab initio HF-CI methods

โœ Scribed by Irene Shim; H. M. Nagarathna-Naik; Karl A. Gingerich


Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
775 KB
Volume
29
Category
Article
ISSN
0020-7608

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Ab initio electronic structure calculati
โœ M.A. Vincent; J.N.L. Connor; Mark S. Gordon; George C. Schatz ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 643 KB

Properties of the stationary points on the potential energy surface of the ClHCl and HClz systems have been calculated by several ab initio methods using large basis sets with extensive treatment of electron correlation. The most accurate results are consistent with experimental barrier estimates fo