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Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy
Article . 2008 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
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DIGITAL.CSIC
Article . 2013 . Peer-reviewed
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Theoretical ro-vibrational spectrum of CF+

Authors: Inostroza, N.; Letelier Domínguez, Jorge; Senent, M. L.; Fuentealba Rosas, Patricio;

Theoretical ro-vibrational spectrum of CF+

Abstract

We determined the energies for ro-vibrational transitions of fluoromethylidynium (CF(+)) using a numerical variational approach and a Potential Energy Function calculated with the internally contracted multireference configuration interaction method including also the Davidson correction (MRCI+Q). For this purpose, all the CSFs built the full valence space have been selected as multireferential space and all the valence electrons have been correlated for the ground state X(1) summation operator(+) of CF(+). The rotational transitions observed experimentally toward the Orion Bar have been calculated to be 101.2 (102.6)GHz, 202.9 (205.2) GHz and 304.0 (307.7)GHz (experimental values in parentheses) respectively for the J=1-->0, J=2-->1 and J=3-->2 transitions. From the manifold of transitions data, it is shown how to calculate the spectroscopic parameters as well as the coefficients for the Dunham expansion.

Countries
Chile, Spain
Keywords

CONFIGURATION-INTERACTION, Spectrum Analysis, Fluorine Compounds, Electrochemistry, Thermodynamics, Cations, Monovalent

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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