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); <br> doi: 10.1063/1.4950813 <br> View online: http://dx.doi.org/10.1063/1.4950813 Files: Readme_RgNOplus.txt<br> He-NO(+): HeNOplus_re_Eint.dat<br> Ne-NO(+): NeNOplus_re_Eint.dat<br> Ar-NO(+): ArNOplus_re_Eint.dat<br> Kr-NO(+): KrNOplus_re_Eint.dat<br> Xe-NO(+): XeNOplus_re_Eint.dat<br> Content of the files: <br> Column 1: r(NO)=re=2.0125 bohr<br> 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. <br> Column 3: Jacobi angle theta between r and R. Grid covers values from 0 to 180 degrees every 10 degrees.<br> Column 4: Interaction energy in cm-1, asymptotic value Eint=0 at infinite separation of Rg from NO(+)(r=re)