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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vol. 737Potential Energy Curves and Spectroscopic...

Potential Energy Curves and Spectroscopic Properties of C^-₂ Studied by Configuration Interaction Method

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Abstract:

Using multi reference configuration interaction (MRCI) method, with aug-cc-pV5Z, aug-cc-pv6z, aug-cc-pcv5z, aug-cc-pcv6z basis sets etc., the single point energy of the ground state and the first excited state and second excited state of C^-₂ are calculated. Then LEVEL program is used to fit out the spectroscopic constants of three states. Results obtained by MRCI/aug-cc-pcv5z-dk method are close to the experimental values.

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Applied Energy and Environment Technologies and Materials

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Periodical:

Applied Mechanics and Materials (Volume 737)

Pages:

105-109

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.737.105

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Online since:

March 2015

Authors:

Wei Xin Shi, Fei Long Wu, Chuan Liang Li*, Qing Shi Wang, Ji Lin Wei

Keywords:

C^-₂ Anion, MRCI, Spectroscopic Constant

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© 2015 Trans Tech Publications Ltd. All Rights Reserved

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