Ab initio calculation on the low-lying excited states of BCl radical
โ Scribed by Yufang Liu; Xiaomei Zhang; Kun Yu
- Book ID
- 116380161
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 836 KB
- Volume
- 991
- Category
- Article
- ISSN
- 2210-271X
No coin nor oath required. For personal study only.
๐ 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
The structures and dipole moments of the four low-lying electronic states (X 211, A \*A, B 'C -and C \*Z ' ) of the linear CCN radical are investigated by ab initio calculations at SDCIlDZP and TZP levels. For all the electronically excited states, the dipole moments are calculated to be z 3.0 D. Ho