cris.boxmetadata.label.title
Test study on the excitation spectra of the N2-He van der Waals molecule
cris.boxmetadata.label.dateissued
01 browse.startsWith.months.august 2003
cris.boxmetadata.label.accesslevel
metadata only access
cris.boxmetadata.label.resourcetype
journal article
cris.boxmetadata.label.authors
Salazar M.C.
Hernández A.J.
López-Planes R.
Llanos M.L.
Universidad Simón Bolívar
cris.boxmetadata.label.abstract
We have performed ab initio fourth-order Møller-Plesset perturbation theory calculations in the framework of the supermolecule approach on the vertical excitation spectra of the weakly bound van der Waals N 2-He dimer. They indicate a "T-shaped" stablest ground N2(X1∑g+)-He(1S) electronic state with a well depth, De, of 21.63 cm-1 at a minimum distance, Re, of 3.44 Å and zero-point vibration correction, Do, of 7.07 cm-1. They also indicate a "T-shaped" stablest excited conformer with Re = 3.25 Å, De = 36.85 cm-1 and Do = 17.06 cm -1 for the N2(B3Πg)-He( 1S) triplet electronic level. In order to investigate the use of less-demanding correlation methods, test density functional theory calculations using the mPW1PW exchange-correlation functional are also presented for comparison.
cris.boxmetadata.label.citationstartpage
42
cris.boxmetadata.label.citationendpage
46
cris.boxmetadata.label.volume
110
cris.boxmetadata.label.issue
1
cris.boxmetadata.label.language
English
cris.boxmetadata.label.ocdeknowledgeArea
Física atómica, molecular y química
cris.boxmetadata.label.doi
cris.boxmetadata.label.scopusidentifier
2-s2.0-0042878605
cris.boxmetadata.label.source
Theoretical Chemistry Accounts
cris.boxmetadata.label.containerissn
1432881X
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