کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376578 | 1504327 | 2007 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
H-N2 inelastic collision dynamics on new potential energy surface
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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: H-N2 inelastic collision dynamics on new potential energy surface H-N2 inelastic collision dynamics on new potential energy surface](/preview/png/5376578.png)
چکیده انگلیسی
A quantum mechanical investigation of the inelastic collision of 14N2(ν = 1, j) with H atoms is presented. Ab initio potential energy calculations are carried out at MRCI level and a new global 3D potential energy surface describing the unimolecular dissociation of H-N2 is obtained by fitting ab initio points within the Reproducing Kernel Hilbert Space (RKHS) method. This surface describes both the well associated with the H-N2 unstable molecule and the shallow well associated with the Van der Waals complex as well as the long range part of the surface. Close Coupling scattering calculations are performed at collision energy ranging from 10â6 to 10,000 cmâ1. In the cold and ultra cold regime the vibrational and rotational deactivation cross section of N2 in collision with H is considered and compared with the previously studied He-N2 inelastic collision. At higher energy the resonances associated with the vibrational level of the H-N2 complex are calculated and their width used to give estimate of the corresponding lifetimes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 331, Issues 2â3, 8 January 2007, Pages 385-395
Journal: Chemical Physics - Volume 331, Issues 2â3, 8 January 2007, Pages 385-395
نویسندگان
T. Stoecklin, A. Voronin,