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Theoretical study and AIM analysis of hydrogen bonded clusters of water and hydrazoic acid

โœ Scribed by Mohammad Solimannejad; Abedien Zabardasti

Book ID
108285839
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
447 KB
Volume
861
Category
Article
ISSN
0166-1280

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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