Data for "Ab initio studies of the Rg–NO+(X1Σ+) van der Waals complexes (Rg = He,Ne, Ar, Kr, and Xe)"
- 1. Physics Department, Faculty of Science, Firat University, Elazig, Turkey
- 2. Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742, USA
- 3. LOMC–UMR 6294, CNRS-Université du Havre, 25 rue Philippe Lebon, BP 1123, 76063 Le Havre, France
Description
This upload contains data files with tabulated values of Potential Energy surfaces calculated with CCSD(T)-F12 method for the Rg-NO(+)(r=re), where Rg=He, Ne, Ar, Kr and Xe published in the following paper:
Citation: Cahit Orek, Jacek Kłos, François Lique and Niyazi Bulut, The Journal of Chemical Physics 144, 204303 (2016);
doi: 10.1063/1.4950813
View online: http://dx.doi.org/10.1063/1.4950813
Files:
Readme_RgNOplus.txt
He-NO(+): HeNOplus_re_Eint.dat
Ne-NO(+): NeNOplus_re_Eint.dat
Ar-NO(+): ArNOplus_re_Eint.dat
Kr-NO(+): KrNOplus_re_Eint.dat
Xe-NO(+): XeNOplus_re_Eint.dat
Content of the files:
Column 1: r(NO)=re=2.0125 bohr
Column 2: Jacobi distance R in bohr describing distance of Rg from the center of mass of NO(+). Grid of ~40 points covers values from 3.5 or 4.5 for larger Rg to 30 bohr.
Column 3: Jacobi angle theta between r and R. Grid covers values from 0 to 180 degrees every 10 degrees.
Column 4: Interaction energy in cm-1, asymptotic value Eint=0 at infinite separation of Rg from NO(+)(r=re)
Files
Readme_RgNOplus.txt
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Additional details
References
- The Journal of Chemical Physics 144, 204303 (2016)