Electronic states, ionization potentials, and bond energies of TlHn, InHn, TlH+n, and InH+n(n=1ndash;3)

摘要

Potential energy surfaces of 6 electronic states of TlH2and InH2and 8 electronic states of TlH+2and InH+2are computed. In addition the ground states of TlH3, InH3, TlH+3, InH+3, TlH, and TlH+are investigated. A complete active space multiconfiguration selfhyphen;consistent field (CAShyphen;MCSCF) followed by secondhyphen;order configuration interaction (SOCI) and relativistic configuration interaction (RCI) including spinndash;orbit coupling calculations are carried out. The stephyphen;wise bond energies,De(Hnminus;1Mndash;H) and adiabatic ionization potentials are computed. The ground states of TlH2and InH2are found to be bent (2A1; thgr;esim;121.5thinsp;deg;, 120thinsp;deg;) while the ground states of TlH+2and InH+2are linear (1Sgr;+g). The ground states of TlH3and InH3are found to be1A1(D3h) states while the ground states of TlH+3and InH+3are Jahnndash;Teller distorted2B2(C2v) states. The unique bond length of TlH+3and InH+3is shorter than the two equal bond lengths. The bond angles (Hndash;Mndash;H) for TlH+3and InH+3deviate considerably from the neutral thgr;e=120thinsp;deg; to near 69thinsp;deg;. The TlH+ion is found to be only 0.04 eV stable. Periodic trends in the geometries, bond energies and IPs are studied. Spinndash;orbit effects were found to be significant for TlHnspecies. The IPs of InHnand TlHnexhibit oddndash;even alternation. The bond energies also show an interesting trend as a function ofn.