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MRCI calculations of the low-lying electronic states of CuC

  • Structure of Matter and Quantum Chemistry
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Abstract

The four electronic states (2Σ−, 2Π, 4Σ−, and 4Π) of CuC corresponding to the lowest dissociation limits Cu(2 S g ) + C(3 P g ) are calculated by using multi-reference configuration interaction method with Davidson correction (MRCI + Q) approach in combination with the effective core potentials (ECPs) basis sets LANLTZ for the Cu atom and 6–311+g(d) basis sets for the C atom. The calculation covers the internuclear distance ranging from 0.04 to 0.54 nm, and the equilibrium bond length R e and the vertical excited energy T e are determined directly. The potential energy curves (PECs) show that the lowest two states are the 4Σ− and 2Π, and 4Σ− is the ground state where the 2Π state is higher than 4Σ− about 0.28 eV. With the potentials, all of the vibrational levels and rotational constants are predicted by numerically solving the radial Schröbinger equation of nuclear motion. Then the spectroscopic data of ωe, ωe x e, B e, and αe are obtained after data fitting which are compared with theoretical results currently available.

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References

  1. M. Pyun, H. Choi, J. B. Park, et al., Appl. Phys. Lett. 93, 212907 (2008).

    Article  Google Scholar 

  2. D. I. Kim, J. Yoon, J. B. Park, et al., Appl. Phys. Lett. 98, 152107 (2011).

    Article  Google Scholar 

  3. A. Kalemos, T. H. Dunning, Jr., and A. Mavridis, J. Chem. Phys. 129, 174306 (2008).

    Article  Google Scholar 

  4. G. L. Gutsev, L. Andrews, and C. W. Bauschlicher, Jr., Theor. Chem. Acc. 109, 298 (2003).

    Article  CAS  Google Scholar 

  5. Y. Q. Xu, X. M. Gao, and W. J. Zhang, Acta Phys. Chim. Sin. 23, 1075 (2007).

    Google Scholar 

  6. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 125, 074110 (2006).

    Article  Google Scholar 

  7. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 123, 064107 (2005).

    Article  Google Scholar 

  8. X. N. Zhang, D. H. Shi, J. F. Sun, and Z. L. Zhu, Chin. Phys. B 20, 043105 (2011).

    Article  Google Scholar 

  9. F. Neese, Comput. Mol. Sci. 2, 73 (2012).

    Article  CAS  Google Scholar 

  10. Y. R. Dong, S. D. Zhang, S. W. Hou, et al., Chin. Phys. B 21, 083104 (2012).

    Article  Google Scholar 

  11. D. M. Liu and S. D. Zhang, Acta Phys. Sin. 61, 033101 (2012).

    Google Scholar 

  12. H. Gerard, E. R. Davidson, and O. Eisenstein, Mol. Phys. 100, 533 (2002).

    Article  CAS  Google Scholar 

  13. S. Larsson, Int. J. Quantum Chem. 111, 3424 (2011).

    Article  CAS  Google Scholar 

  14. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).

    Article  CAS  Google Scholar 

  15. K. L. Schuchardt, B. T. Didier, T. Elsethagen, et al., J. Chem. Inf. Model. 47, 1045 (2007).

    Article  CAS  Google Scholar 

  16. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).

    Article  Google Scholar 

  17. L. E. Roy, P. J. Hay and R. L. Martin, J. Chem. Theory Comput. 4, 1029 (2008).

    Article  CAS  Google Scholar 

  18. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).

    Article  CAS  Google Scholar 

  19. C. F. Bunge, J. A. Barrientos, and A. V. Bunge, At. Data Nucl. Data Tables 53, 113 (1993).

    Article  CAS  Google Scholar 

  20. S. R. Langhoff and E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).

    Article  CAS  Google Scholar 

  21. R. J. le Roy, LEVEL 8.0, A computer program for solving the radial Schrodinger equation for bound and quasibound levels (University of Waterloo, Waterloo, Ontario, 2007).

    Google Scholar 

Download references

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Authors and Affiliations

  1. Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Department of Physics, Qufu Normal University, Qufu, 273165, Shandong, China

    C. Liu & S. D. Zhang

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  1. C. Liu
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  2. S. D. Zhang
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Correspondence to S. D. Zhang.

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Liu, C., Zhang, S.D. MRCI calculations of the low-lying electronic states of CuC. Russ. J. Phys. Chem. 89, 1047–1050 (2015). https://doi.org/10.1134/S0036024415060199

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  • DOI: https://doi.org/10.1134/S0036024415060199

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