Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3.
نویسندگان
چکیده
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.
منابع مشابه
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عنوان ژورنال:
- The Journal of chemical physics
دوره 131 3 شماره
صفحات -
تاریخ انتشار 2009