Add to ORKGThe molecular structures and energetics of diazirine molecule (H2CN2 ), diazirinyl (HCN2), diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and their related cations (H2CN+ , HCN+ , HCNN+ , HNCN+ ) and anions (HCNN&#8722, , HNCN&#8722, ) 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. For all the species studied, harmonic vibrational frequencies have also been evaluated in order to obtain zero-point corrections to ionization potentials, electron affinities, and C&#8211,H and N&#8211,H bond di...
The gas-phase IR spectrum of the n2 ( A1, 1610.33 cm21) band of the deuterated isotopomer of diaziri...
As part of a series of investigations into unusual molecules of potential application to high-energy...
The electronic and vibrational structures of the diazomethane molecule were studied. The search for ...
none2The molecular structures and energetics of diazirine molecule (H2CN2), diazirinyl (HCN2), diazo...
The molecular structures and energetics of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and the...
Five CH2N2 isomers, namely cyanamide, carbodiimide, diazomethane, isocyanamide and nitrilimine, have...
Author Institution: Department of Chemistry, Santa Clara UniversityThe adiabatic ionization energy h...
The equilibrium structure and two important molecular properties, the dipole moment and the nuclear ...
The thioketenyl (HCCS) radical and its related cation, HCCS+, and anion, HCCS-, have been investigat...
The diazocarbene radical, CNN, and the ions CNN(+) and CNN(-) were investigated at a high level of t...
MCSCF calculations reveal that diazirinyl anion (1), its conventional Cs structure resulting from de...
Molecular structure and energetics of the four isomers of CH2N, namely H2CN, trans-HCNH, cis-HCNH, a...
To compare aspects of theoretical and experimental models of molecules, we employ the results of qua...
Stationary structures on the potential energy surfaces of fluoro- (1), hydroxy- (2), and aminodiazon...
none1noThe XPO molecules, with X=H,F,Cl,Br, the HCS and HSC radicals and the HCS+ and HSC+ cations h...
The gas-phase IR spectrum of the n2 ( A1, 1610.33 cm21) band of the deuterated isotopomer of diaziri...
As part of a series of investigations into unusual molecules of potential application to high-energy...
The electronic and vibrational structures of the diazomethane molecule were studied. The search for ...
none2The molecular structures and energetics of diazirine molecule (H2CN2), diazirinyl (HCN2), diazo...
The molecular structures and energetics of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and the...
Five CH2N2 isomers, namely cyanamide, carbodiimide, diazomethane, isocyanamide and nitrilimine, have...
Author Institution: Department of Chemistry, Santa Clara UniversityThe adiabatic ionization energy h...
The equilibrium structure and two important molecular properties, the dipole moment and the nuclear ...
The thioketenyl (HCCS) radical and its related cation, HCCS+, and anion, HCCS-, have been investigat...
The diazocarbene radical, CNN, and the ions CNN(+) and CNN(-) were investigated at a high level of t...
MCSCF calculations reveal that diazirinyl anion (1), its conventional Cs structure resulting from de...
Molecular structure and energetics of the four isomers of CH2N, namely H2CN, trans-HCNH, cis-HCNH, a...
To compare aspects of theoretical and experimental models of molecules, we employ the results of qua...
Stationary structures on the potential energy surfaces of fluoro- (1), hydroxy- (2), and aminodiazon...
none1noThe XPO molecules, with X=H,F,Cl,Br, the HCS and HSC radicals and the HCS+ and HSC+ cations h...
The gas-phase IR spectrum of the n2 ( A1, 1610.33 cm21) band of the deuterated isotopomer of diaziri...
As part of a series of investigations into unusual molecules of potential application to high-energy...
The electronic and vibrational structures of the diazomethane molecule were studied. The search for ...