| Literature DB >> 22581059 |
Daniel F S Machado1, Valter H C Silva, Cristiano S Esteves, Ricardo Gargano, Luiz G M Macedo, Kleber C Mundim, Heibbe C B de Oliveira.
Abstract
The main goal of this paper is to present the rovibrational energies and spectroscopic constants of the Cl(2) molecular system in the relativistic states [Formula: see text], A':(1)2( u ), A:(1)1( u ), [Formula: see text] and [Formula: see text]. More precisely, we have evaluated the Cl(2) ω ( e ), ω ( e ) x ( e ), ω ( e ) y ( e ), α ( e ), γ ( e ) and B ( e ) rovibrational spectroscopic constants using two different procedures. The first was obtained by combining the rovibrational energies, calculated through solving Schrödinger's nuclear equation and the diatomic rovibrational energy equation. The second was obtained by using the Dunham method. The calculated properties are in good agreement with available experimental data.Entities:
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Year: 2012 PMID: 22581059 DOI: 10.1007/s00894-012-1429-9
Source DB: PubMed Journal: J Mol Model ISSN: 0948-5023 Impact factor: 1.810