A three-dimensional ab initio potential energy surface and predicted infrared spectra for the He-N2O complex

The Journal of Chemical Physics
Yanzi ZhouDong Hui Zhang

Abstract

We report a three-dimensional ab initio potential energy surface for He-N(2)O using a supermolecular method at the coupled-cluster singles and doubles with noniterative inclusion of connected triple level. Besides the intermolecular stretching and bending modes, we included the Q(3) normal mode for the nu(3) antisymmetric stretching vibration of N(2)O molecule in order to simulate the observed infrared spectra in the nu(3) region of N(2)O, especially to explain the frequency shift of the band origin in the infrared spectra. The harmonic oscillator approximation is used for the potential curve of the Q(3) mode of the isolate N(2)O molecule. The intermolecular potential energy surfaces are calculated for five potential-optimized discrete variable representation grid points of the Q(3) mode. The three-dimensional discrete variable representation method was employed to calculate the rovibrational states without separating the inter- and intramolecular nuclear motions. The calculated transition frequencies and line intensities of the rotational transitions in the nu(3) region of N(2)O for the van der Waals ground vibrational state are in good agreement with the observed infrared spectra. The calculated band shifts are found to be 0....Continue Reading

References

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Aug 6, 2005·The Journal of Chemical Physics·Xiao-Gang WangA R W McKellar
Oct 15, 2005·The Journal of Chemical Physics·Yanzi Zhou, Daiqian Xie

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Citations

Jul 10, 2008·Physical Chemistry Chemical Physics : PCCP·Hui Li, Robert J Le Roy
Jun 10, 2010·The Journal of Chemical Physics·Hui LiRobert J Le Roy
Jul 26, 2013·The Journal of Chemical Physics·Lecheng WangPierre-Nicholas Roy
Aug 4, 2007·The Journal of Chemical Physics·A R W McKellar
Jan 24, 2009·Journal of Computational Chemistry·Hua Zhu, Daiqian Xie
Dec 14, 2006·Physical Chemistry Chemical Physics : PCCP·Lin WangDong H Zhang
Sep 10, 2018·The Journal of Chemical Physics·Jing HuangDaiqian Xie

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