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ionizationElection
Author Institution: Department of Chemistry, Santa Clara UniversityThe adiabatic ionization energy has been calculated for the diazomethyl radical (HCNN) and the cyanamidyl radical (HNCN) using ab initio methods. The B3LYP density functional method using the 6-311++g(3df,3pd) basis set yields good results for the structures and vibrational frequencies of the radicals. The ionization energy is calculated using complete basis set extrapolation methods for both the radicals and associated cations. The lowest singlet and triplet states have been investigated for the cations. Results for the molecular structures and vibrational frequencies will be presented in addition to the calculated values of the ionization energies
The first photoelectron bands of the 1- and 2-adamantyl radicals, formed by flash vacuum photolysis ...
The electronic structures and the spin density distributions of the group 13 1,4-diaza(1,3)butadiene...
Equilibrium geometries and transition-state structures for automerization and thermodynamic stabilit...
Author Institution: Department of Chemistry, Santa Clara UniversityThe adiabatic ionization energy h...
The molecular structures and energetics of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and the...
The molecular structures and energetics of diazirine molecule (H2CN2 ), diazirinyl (HCN2), diazometh...
Author Institution: Laser Spectroscopy Facility, Chemistry Department, The Ohio State universityThe ...
Five CH2N2 isomers, namely cyanamide, carbodiimide, diazomethane, isocyanamide and nitrilimine, have...
Density functional theory has been used to investigate the geometries, vibrational frequencies, rota...
Author Institution: Cherry L. Emerson Center for Scientific Computation, Santa Clara University; Dep...
Stabilization energies for the 1-cyanovinyl radical (CH2=ĊCN) have been calculated using a variety o...
A method is described to determine the changes in the stabilities of fragments X and Y that result f...
Results are presented of topological analyses of the electron density functions of cyclopropeniumyld...
Stationary structures on the potential energy surfaces of fluoro- (1), hydroxy- (2), and aminodiazon...
The diazocarbene radical, CNN, and the ions CNN(+) and CNN(-) were investigated at a high level of t...
The first photoelectron bands of the 1- and 2-adamantyl radicals, formed by flash vacuum photolysis ...
The electronic structures and the spin density distributions of the group 13 1,4-diaza(1,3)butadiene...
Equilibrium geometries and transition-state structures for automerization and thermodynamic stabilit...
Author Institution: Department of Chemistry, Santa Clara UniversityThe adiabatic ionization energy h...
The molecular structures and energetics of diazomethyl (HCNN) and cyanomidyl (HNCN) radicals and the...
The molecular structures and energetics of diazirine molecule (H2CN2 ), diazirinyl (HCN2), diazometh...
Author Institution: Laser Spectroscopy Facility, Chemistry Department, The Ohio State universityThe ...
Five CH2N2 isomers, namely cyanamide, carbodiimide, diazomethane, isocyanamide and nitrilimine, have...
Density functional theory has been used to investigate the geometries, vibrational frequencies, rota...
Author Institution: Cherry L. Emerson Center for Scientific Computation, Santa Clara University; Dep...
Stabilization energies for the 1-cyanovinyl radical (CH2=ĊCN) have been calculated using a variety o...
A method is described to determine the changes in the stabilities of fragments X and Y that result f...
Results are presented of topological analyses of the electron density functions of cyclopropeniumyld...
Stationary structures on the potential energy surfaces of fluoro- (1), hydroxy- (2), and aminodiazon...
The diazocarbene radical, CNN, and the ions CNN(+) and CNN(-) were investigated at a high level of t...
The first photoelectron bands of the 1- and 2-adamantyl radicals, formed by flash vacuum photolysis ...
The electronic structures and the spin density distributions of the group 13 1,4-diaza(1,3)butadiene...
Equilibrium geometries and transition-state structures for automerization and thermodynamic stabilit...
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