| Literature DB >> 19624190 |
Josep M Luis1, Heribert Reis, Manthos Papadopoulos, Bernard Kirtman.
Abstract
A general reduced dimensionality finite field nuclear relaxation method for calculating vibrational nonlinear optical properties of molecules with large contributions due to anharmonic motions is introduced. In an initial application to the umbrella (inversion) motion of NH(3) it is found that difficulties associated with a conventional single well treatment are overcome and that the particular definition of the inversion coordinate is not important. Future applications are described.Mesh：
Substances：
Year: 2009 PMID： 19624190 DOI： 10.1063/1.3171615
Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488