کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416060 | 1393793 | 2006 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spectroscopically determined potential energy surfaces of the H216O, H217O, and H218O isotopologues of water
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Spectroscopically determined potential energy surfaces of the H216O, H217O, and H218O isotopologues of water Spectroscopically determined potential energy surfaces of the H216O, H217O, and H218O isotopologues of water](/preview/png/5416060.png)
چکیده انگلیسی
Adiabatic potential energy surfaces (PESs) for three major isotopologues of water, H216O, H217O, and H218O, are constructed by fitting to observed vibration-rotation energy levels of the system using the nuclear motion program DVR3D employing an exact kinetic energy operator. Extensive tests show that the mass-dependent ab initio surfaces due to Polyansky et al. [O.L. Polyansky, A.G. Császár, S.V. Shirin, N.F. Zobov, P. Barletta, J. Tennyson, D.W. Schwenke, P.J. Knowles, Science 299 (2003) 539-542.] provide an excellent starting point for the fits. The refinements are performed using a mass-independent morphing function, which smoothly distorts the original adiabatic ab initio PESs. The best overall fit is based on 1788 experimental energy levels with the rotational quantum number JÂ =Â 0, 2, and 5. It reproduces these levels with a standard deviation of 0.079Â cmâ1 and gives, when explicit allowance is made for nonadiabatic rotational effects, excellent predictions for levels up to JÂ =Â 40. Theoretical linelists for all three isotopologues of water involved in the PES construction were calculated up to 26Â 000Â cmâ1 with energy levels up to JÂ =Â 10. These linelists should make an excellent starting point for spectroscopic modelling and analysis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 236, Issue 2, April 2006, Pages 216-223
Journal: Journal of Molecular Spectroscopy - Volume 236, Issue 2, April 2006, Pages 216-223
نویسندگان
Sergei V. Shirin, Oleg L. Polyansky, Nikolai F. Zobov, Roman I. Ovsyannikov, Attila G. Császár, Jonathan Tennyson,