Geometries and energy separations of lowhyphen;lying states of YNH and NYH

摘要

Complete activehyphen;space multiconfiguration selfndash;consistent field followed by multireference configurationhyphen;interaction calculations are carried out on lowhyphen;lying electronic states of YNH and NYH. We find theXthinsp;2Sgr;+linear state of Yndash;Nndash;H to be 55 kcal/mol more stable than the bent NYH and 59 kcal/mol more stable than the linear Nndash;Yndash;H. Our calculations confirm the recent assignment of the first observed spectra generated by laser vaporization of Y metal + He/NH3. The theoretical dipole moment of the Yndash;Nndash;H molecule (3.06 D) is in excellent agreement with an experimental value of 3.06 D obtained by Simardetal. The theoretical Yndash;N and Nndash;H bond lengths are also in good agreement with the experimental results.