Add to ORKGnone2The 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.Titolo della collana: Science and Supercomputing at CinecanoneA. Gambi; C. PuzzariniA. Gambi; C. Puzzarin
Stationary structures on the potential energy surfaces of fluoro- (1), hydroxy- (2), and aminodiazon...
As part of a series of investigations into unusual molecules of potential application to high-energy...
The gas-phase IR spectrum of the n2 ( A1, 1610.33 cm21) band of the deuterated isotopomer of diaziri...
The molecular structures and energetics of diazirine molecule (H2CN2 ), diazirinyl (HCN2), diazometh...
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...
The equilibrium structure and two important molecular properties, the dipole moment and the nuclear ...
Author Institution: Department of Chemistry, Santa Clara UniversityThe adiabatic ionization energy h...
none1noThe XPO molecules, with X=H,F,Cl,Br, the HCS and HSC radicals and the HCS+ and HSC+ cations h...
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...
The thioketenyl (HCCS) radical and its related cation, HCCS+, and anion, HCCS-, have been investigat...
To compare aspects of theoretical and experimental models of molecules, we employ the results of qua...
Molecular structure and energetics of the four isomers of CH2N, namely H2CN, trans-HCNH, cis-HCNH, a...
Author Institution:Precise band centers are now available for most of the fundamental bands of gas p...
Stationary structures on the potential energy surfaces of fluoro- (1), hydroxy- (2), and aminodiazon...
As part of a series of investigations into unusual molecules of potential application to high-energy...
The gas-phase IR spectrum of the n2 ( A1, 1610.33 cm21) band of the deuterated isotopomer of diaziri...
The molecular structures and energetics of diazirine molecule (H2CN2 ), diazirinyl (HCN2), diazometh...
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...
The equilibrium structure and two important molecular properties, the dipole moment and the nuclear ...
Author Institution: Department of Chemistry, Santa Clara UniversityThe adiabatic ionization energy h...
none1noThe XPO molecules, with X=H,F,Cl,Br, the HCS and HSC radicals and the HCS+ and HSC+ cations h...
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...
The thioketenyl (HCCS) radical and its related cation, HCCS+, and anion, HCCS-, have been investigat...
To compare aspects of theoretical and experimental models of molecules, we employ the results of qua...
Molecular structure and energetics of the four isomers of CH2N, namely H2CN, trans-HCNH, cis-HCNH, a...
Author Institution:Precise band centers are now available for most of the fundamental bands of gas p...
Stationary structures on the potential energy surfaces of fluoro- (1), hydroxy- (2), and aminodiazon...
As part of a series of investigations into unusual molecules of potential application to high-energy...
The gas-phase IR spectrum of the n2 ( A1, 1610.33 cm21) band of the deuterated isotopomer of diaziri...