Data for "Ab initio studies of the Rg–NO+(X1Σ+) van der Waals complexes (Rg = He,Ne, Ar, Kr, and Xe)"

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)