Density functional study of nitrogen oxides
Equilibrium geometries, bond dissociation energies, dipole moments, harmonic vibrational
frequencies, and infrared intensities were calculated for a set of ten neutral nitrogen oxides
(NO, NO2, NO3, N2O, sym N2O2, asym N2O3, sym N2O3, sym N2O4, asym N2O4, and
N2O5) by applying one local and two gradient‐corrected nonlocal functionals in a Gaussian‐
type‐orbital density functional method. Comparison with available experimental data shows
that, except for the bond dissociation energies, the local functional gives very accurate …
frequencies, and infrared intensities were calculated for a set of ten neutral nitrogen oxides
(NO, NO2, NO3, N2O, sym N2O2, asym N2O3, sym N2O3, sym N2O4, asym N2O4, and
N2O5) by applying one local and two gradient‐corrected nonlocal functionals in a Gaussian‐
type‐orbital density functional method. Comparison with available experimental data shows
that, except for the bond dissociation energies, the local functional gives very accurate …
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