ab initio Study of X-ray excited states in no and O2radicals
β Scribed by A. V. Kondratenko; L. N. Mazalov; B. A. Kornev
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1980
- Tongue
- English
- Weight
- 472 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio SCF c&zulations using the generalized coupling operator method have been p&formed OR the ground and two excited states of methyl radical. Geometries of the ground and one excited state have been optimized. Vertical transition energies have also been calculated.
The equilibrium bond length, harmonic frequency, first and second order anharmonicity constants, rotational and centrifugal distortion constants, as well as the rotation-vibrational and centrifugal coupling constants for the ground X 2~ + and first excited A21-I states of the SiN radical have been c
Ab initio calculations are used to examine the energetics for the reaction of FO radicals and H,O. Optimized geometries have been calculated for all reactants, transition states, and products at the unrestricted second-order Msller-Plesset perturbation level of theory. Both Msller-Plesset perturbati