Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.

@article{CastroPalacios2007AbIG,
  title={Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.},
  author={Juan Carlos Castro-Palacios and Jes{\'u}s Rubayo-Soneira and Keisaku Ishii and Koichi Yamashita},
  journal={The Journal of chemical physics},
  year={2007},
  volume={126 13},
  pages={134315}
}
The intermolecular potentials for the NO(X 2Pi)-Kr and NO(A 2Sigma+)-Kr systems have been calculated using highly accurate ab initio calculations. The spin-restricted coupled cluster method for the ground 1 2A' state [NO(X 2Pi)-Kr] and the multireference singles and doubles configuration interaction method for the excited 2 2A' state [NO(A 2Sigma+)-Kr], respectively, were used. The potential energy surfaces (PESs) show two linear wells and one that is almost in the perpendicular position. An… CONTINUE READING