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
A resonance Raman study of the higher-lying electronic states of styrene vapor
β Scribed by L.D. Ziegler; C. Varotsis
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 580 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Results of a theoretical study on the electronic structure of all the molecular states of CaLi dissociating into the six lowest limits Ca+Li are reported. The method used involves effective pseudopotentials for Ca and Li, a configuration interaction calculation for the three valence electrons by the
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'