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
Theoretical calculations for low-lying adiabatic states of Be2+
β Scribed by H. Hogreve
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 685 KB
- Volume
- 187
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Complete active space MC SCF (CAS SCF) followed by full second-order CI calculations are carried out on the three lowest-lying states of SnH, ('A,, 3B,, 'B,). Relativistic effective core potentials are employed for the tin atom with the outer d"s2p2 shell as the valence shell. The ground state is fo
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