These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Global ab initio potential energy surfaces for both the ground (X̃1A') and excited (Ã1A'') electronic states of HNO and vibrational states of the Renner-Teller Ã1A''-X̃1A' system.
    Author: Li A, Han H, Xie D.
    Journal: J Chem Phys; 2011 Sep 14; 135(10):104304. PubMed ID: 21932890.
    Abstract:
    The global potential energy surfaces for both the ground (X̃(1)A(')) and excited (Ã(1)A('')) electronic states of the HNO molecule have been constructed by three-dimensional cubic spline interpolation of more than 17,000 ab initio points, which have been calculated at the internal contracted multi-reference configuration interaction level with the Davidson correction using an augmented correlation-consistent polarized valence quadruple zeta basis set. The low-lying vibrational energy levels for the two electronic states of HNO have also been calculated on our potential energy surfaces including the diagonal Renner-Teller terms. The calculated results have shown a good agreement with the experimental vibrational frequencies of HNO and its isotopomers.
    [Abstract] [Full Text] [Related] [New Search]