NDLI: Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.

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Ab initio study of the CO-N2 complex: a new highly accurate intermolecular potential energy surface and rovibrational spectrum.

Content Provider	Semantic Scholar
Author	Cybulski, Hubert Henriksen, Christian Dawes, Richard Wang, Xiao-Gang Bora, Neha Avila, Gustavo Carrington, Tucker Fernández, Berta
Copyright Year	2018
Abstract	A new, highly accurate ab initio ground-state intermolecular potential-energy surface (IPES) for the CO-N2 complex is presented. Thousands of interaction energies calculated with the CCSD(T) method and Dunning's aug-cc-pVQZ basis set extended with midbond functions were fitted to an analytical function. The global minimum of the potential is characterized by an almost T-shaped structure and has an energy of -118.2 cm-1. The symmetry-adapted Lanczos algorithm was used to compute rovibrational energies (up to J = 20) on the new IPES. The RMSE with respect to experiment was found to be on the order of 0.038 cm-1 which confirms the very high accuracy of the potential. This level of agreement is among the best reported in the literature for weakly bound systems and considerably improves on those of previously published potentials.
Starting Page	12624
Ending Page	12636
Page Count	13
File Format	PDF HTM / HTML
DOI	10.1039/c8cp01373j
PubMed reference number	29696291
Journal	Medline
Volume Number	20
Issue Number	18
Alternate Webpage(s)	https://backend.orbit.dtu.dk/ws/portalfiles/portal/192724551/con2_sent_1_.pdf
Alternate Webpage(s)	https://orbit.dtu.dk/files/192724551/con2_sent_1_.pdf
Alternate Webpage(s)	http://www.rsc.org/suppdata/c8/cp/c8cp01373j/c8cp01373j1.pdf
Alternate Webpage(s)	https://pubs.rsc.org/en/content/getauthorversionpdf/C8CP01373J
Alternate Webpage(s)	https://doi.org/10.1039/c8cp01373j
Journal	Physical chemistry chemical physics : PCCP
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article

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