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Density functional study of molecular properties of hydrazoic acid and methyl azide

โœ Scribed by B.J.Costa Cabral; M.L. Costa


Book ID
113258911
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
753 KB
Volume
343
Category
Article
ISSN
0166-1280

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Theoretical study of hydrazoic acid and
โœ D.P. Chong ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 459 KB

State-of-the-art ab initio computations have been performed on the ground state of HN3 and CH3N3. The methods employed include Roothaan-Hartree-Fock molecular orbitals, single-and double-excitation configuration interaction, as well as modifiedcoupled-pair-functional approximations. The basis sets c