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Acta Physica Sinica
Article . 2011 . Peer-reviewed
Data sources: Crossref
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Acta Physica Sinica
Article
License: CC BY
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Multireference configuration interaction study on spectroscopic parameters and molecular constants of AsN(X1 +) radical

Authors: null Wang Jie-Min; null Sun Jin-Feng;

Multireference configuration interaction study on spectroscopic parameters and molecular constants of AsN(X1 +) radical

Abstract

The potential energy curve (PEC) of the AsN(X1 +) radical is investigated by the highly accurate valence internally contracted multireference configuration interaction method in combination with the correlation-consistent basis sets, aug-cc-pV5Z for As and aug-cc-pV6Z for N atom. The PEC is fitted to the Murrell-Sorbie function, which is used to accurately derive the spectroscopic parameters. The parameters De, Re, e, exe, e and Be are obtained to be 4.97 eV, 0.16259 nm, 1061.14, 5.4715, 0.53919, 0.003409 cm-1 respectively; which accord well with the available measurements. With the obtained PEC of AsN(X1 +), a total of 67 vibrational states are predicted when J=0 for the first time by numerically solving the radical Schrdinger equation of nuclear motion. For each vibrational state, the vibrational level, the classical turning points, the inertial rotation and the centrifugal distortion constants are completely reported for the first time.

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selected citations
These citations are derived from selected sources.
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).
BIP!Citations provided by BIP!
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!
5
Average
Average
Average
gold