Spectroscopic properties and potential energy curves for 27 electronic states of TcH
1989; Elsevier BV; Volume: 138; Issue: 1 Linguagem: Inglês
10.1016/0022-2852(89)90111-2
ISSN1096-083X
AutoresJiazhen Wang, K. Balasubramanian,
Tópico(s)Inorganic Fluorides and Related Compounds
ResumoState-averaged complete active space self-consistent field followed by first-order configuration interaction and multireference singles + doubles CI calculations are carried out on 27 low-lying electronic states of TcH. In addition spin-orbit effects on low-lying states are studied. The ground state of TcH is found to be of 7Σ+ symmetry (Re = 1.75 Å, ωe = 1633 cm−1, De = 2.6 eV) with a very low-lying excited state of 5Σ+ symmetry (Te ∼ 2619 cm−1). Ten low-lying bound states below 20 000 cm−1 are found. Many spectroscopic transitions in the far IR-UV regions are predicted for TcH which are yet to be observed. The analyses of the wavefunctions, dipole moments, and Mulliken populations reveal that all the low-lying electronic states of TcH are very ionic (Tc+H−). The TcH bonds in most of the states are composed of spd hybrid bonds of the metal atom. The TcH σ bond in the 7Σ+ ground state is composed of 36% Tc(s), 23% Tc(p), and 41% Tc(d) character while in the 5Σ+ state, the σ bond is made of 50% Tc(s), 3% Tc(p), and 47% Tc(d).
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