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AB Initiostudy of the role of orbital relaxation in the electronic structure and properties of the disiloxane group

โœ Scribed by A. I. Ermakov; A. E. Merkulov

Book ID
105650254
Publisher
SP MAIK Nauka/Interperiodica
Year
1998
Tongue
English
Weight
130 KB
Volume
39
Category
Article
ISSN
0022-4766

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Ab initio calculations of the structure
Ab initio calculations of the structure and properties of disiloxane. The effect of electron correlation and basis set extension
โœ Micheal R. Bรคr; Joachim. Sauer ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 672 KB

Ab initio calculations on the SCF, MP2, CI( SD) and CPF level are presented for disiloxane. The convergence of the results is studied for a series of basis sets of increasing quality. Large basis sets including f functions are necessary to obtain reliable results for the structure and the barrier to