Ab initio molecular orbital study of ground and low-lying electronic states of NiCN
β Scribed by Tsuneo Hirano; Rei Okuda; Umpei Nagashima; Kiyoshi Tanaka; Per Jensen
- Book ID
- 108089012
- Publisher
- Elsevier Science
- Year
- 2008
- Tongue
- English
- Weight
- 323 KB
- Volume
- 346
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low-lying electronic states X2B1, 2A1, 2B2, and 2A2 of the PF2 radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated geometry, force constant
Ab initio molecular-orbital calculations have been carried out on the low-lying triplet and singlet electronic states of the H&N+ cation, at the SCF and Moller-Plesset levels of theory. Both triplet 'AZ and 3BZ electronic states have similar energies. The barriers to isomerization to the 'A" and 'A'