title: An ab initio global potential-energy surface for NH2(A(2)A') and vibrational spectrum of the Renner-Teller A(2)A'-X(2)A" system.
abstract: A global potential-energy surface for the first excited electronic state of NH(2)(A(2)A(')) has been constructed by three-dimensional cubic spline interpolation of more than 20,000 ab initio points, which were calculated at the multireference configuration-interaction level with the Davidson correction using the augmented correlation-consistent polarized valence quadruple-zeta basis set. The (J=0) vibrational energy levels for the ground (X(2)A(")) and excited (A(2)A(')) electronic states of NH(2) were calculated on our potential-energy surfaces with the diagonal Renner-Teller terms. The results show a good agreement with the experimental vibrational frequencies of NH(2) and its isotopomers.
authors.affiliation: Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
authors.forename: Shulan
authors.initials: S
authors.lastname: Zhou
authors.forename: Zheng
authors.initials: Z
authors.lastname: Li
authors.forename: Daiqian
authors.initials: D
authors.lastname: Xie
authors.forename: Shi Ying
authors.initials: SY
authors.lastname: Lin
authors.forename: Hua
authors.initials: H
authors.lastname: Guo