A theoretical study, including correlation, of the low-lying states of the ethynyl radical
β Scribed by Hillier, Ian H.; Kendrick, John; Guest, Martyn F.
- Book ID
- 127396305
- Publisher
- Taylor and Francis Group
- Year
- 1975
- Tongue
- English
- Weight
- 315 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The structure, harmonic frequencies and binding energies of the low-lying states of MgN$ have been computed at the multireference con&nation interaction level of theory. The charge-quadrupole interaction results in a linear 'Z+ ground state of MgN: , as expected. The excited states can arise from ei
The low-lying electronic states of the CCCF radical and its ionic states have been investigated systematically using the complete active space self-consistent field (CASSCF) and multiconfiguration second-order perturbation theory (CASPT2) methods in conjunction with aug-cc-pVTZ basis set. To investi
A theoretical study has been performed on the five lowest excited states of the ozone molecule using multiconfigurational second-order perturbation theory (CASPT2). The predicted order of states is: 3A 2 (T O = 1.15 eV), 3B 2 (T O = 1.33 eV), 3B 1 (T O ---1.33 eV), 1A 2 (T O = 1.44 eV) and 1B 1 (T O
Ab initio CI calculations have been performed for the X \* Z', A \*R, and B' \*Z\* states of MgH, correlating ordy the three valence electrons. This procedure is found to give good agreement with experimental data. In particular, we fmd that the B' state is w&ly bound with re = 4.9 au and exhibits s