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Structural changes as a function of torsional motion studied by ab initio calculations: Part 1. X3A-AX3 (A = C, Si, Ge and X = H, F, Cl)

✍ Scribed by Vladimir S. Mastryukov; James E. Boggs; Svein Samdal


Book ID
113257959
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
615 KB
Volume
283
Category
Article
ISSN
0166-1280

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✍ Peter Babinec; Jerzy Leszczynski πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 206 KB πŸ‘ 3 views

The ab initio electronic structure calculations at the MP2 and the Becke Ε½ . 3LYP density functional levels in conjunction with the 6-311qqG 2 df, 2 pd basis set were used for the determination of the structure, vibrational spectra, and dissociation 2q 2q Ε½ . energies of the XH and XH X s C, Si, Ge