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.
A. Gambi, C. Puzzarini (2006). Theoretical Investigations of H2CN2 molecule, HCN2 radicals and their Ions. BOLOGNA : CINECA (printed by: Monograf s.r.l.).
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
