The molecular structures and energetics of diazirine molecule (H2CN2), diazirinyl (HCN2), diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations (H2CN2+, HCN2+, HCNN+, HNCN+) and anions (HCNN-, HNCN-) have been investigated at a high level of accuracy. The coupled-cluster method with systematic sequences of correlation consistent basis set has been employed. Extrapolation to the complete basis set limit has been used with accurate treatments of core-valence correlation effects.
Theoretical Investigations of H2CN2 molecule, HCN2 radicals and their Ions / A. Gambi; C. Puzzarini. - STAMPA. - (2006), pp. 261-270.
Theoretical Investigations of H2CN2 molecule, HCN2 radicals and their Ions
PUZZARINI, CRISTINA
2006
Abstract
The molecular structures and energetics of diazirine molecule (H2CN2), diazirinyl (HCN2), diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations (H2CN2+, HCN2+, HCNN+, HNCN+) and anions (HCNN-, HNCN-) have been investigated at a high level of accuracy. The coupled-cluster method with systematic sequences of correlation consistent basis set has been employed. Extrapolation to the complete basis set limit has been used with accurate treatments of core-valence correlation effects.File in questo prodotto:
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