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)

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PID https://www.doi.org/10.5281/zenodo.1143678
PID https://www.doi.org/10.5281/zenodo.1143677
URL https://figshare.com/articles/Data_for_Ab_initio_studies_of_the_Rg_NO_X1_van_der_Waals_complexes_Rg_He_Ne_Ar_Kr_and_Xe_/6894308
URL https://zenodo.org/record/1143678
URL http://dx.doi.org/10.5281/zenodo.1143677
URL http://dx.doi.org/10.5281/zenodo.1143678
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Access Right Open Access
Attribution

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Author Orek, Cahit
Author Kłos, Jacek
Author Lique, François
Author Bulut, Niyazi
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Collected From Zenodo; figshare; Datacite
Hosted By Zenodo; figshare
Publication Date 2018-01-09
Publisher Zenodo
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Language UNKNOWN
Resource Type Dataset
keyword ab initio, van der waals complex
system:type dataset
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Source https://science-innovation-policy.openaire.eu/search/dataset?datasetId=dedup_wf_001::1c5277176fb03dc99fd2ed80f1fc618f
Author jsonws_user
Version 1.0
Last Updated 7 January 2021, 22:31 (CET)
Created 7 January 2021, 22:31 (CET)