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Theoretical investigation of the spectroscopic constants of aluminum carbide in the ground state

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Abstract

The previous multireference configuration interaction (MRCI) results show that the ground state 4Σ– of the AlC molecule is basically single configurational in nature. In this paper, the potential energy curve (PEC) of 4Σ– is calculated with the Brueckner coupled-cluster doubles with perturbative triple and quadruple corrections [BD(TQ)]. Basis set extrapolations with the correlation-consistent basis sets are performed. The efficiency and precision of the methods with different basis sets are compared. The calculated spectroscopic constants are in excellent agreement with the experimental ones. Our results reveal that the correlation from higher order excitations than doubles is very important for this system.

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References

  1. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure: IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., New York (1979).

    Book  Google Scholar 

  2. L. B. Knight, S. T. Cobranchi, J. O. Herlong, and C. A. Arrington, J. Chem. Phys., 92, 5856–5866 (1990).

    Article  CAS  Google Scholar 

  3. C. R. Brazier, J. Chem. Phys., 98, 2790–2797 (1993).

    Article  CAS  Google Scholar 

  4. A. Thoma, N. Caspary, B. E. Wurfel, and V. E. Bondybey, J. Chem. Phys., 98, 8458–8461 (1993).

    Article  CAS  Google Scholar 

  5. A. V. Zaitsevskii, A. I. Dement’ev, and G. N. Zviadadze, J. Less-Common Met., 117, 237–240 (1986).

    Article  CAS  Google Scholar 

  6. C. W. Bauschlicher, S. R. Langhoff, and G. M. Pettersson, J. Chem. Phys., 89, 5747–5752 (1988).

    Article  CAS  Google Scholar 

  7. G. L. Gutsev, P. Jena, and R. J. Bartlett, J. Chem. Phys., 110, 2928–2935 (1999).

    Article  CAS  Google Scholar 

  8. D. Tzeli and A. Mavridis, J. Phys. Chem. A, 105, 1175–1184 (2001).

    Article  CAS  Google Scholar 

  9. D. Tzeli and A. Mavridis, J. Phys. Chem. A, 105, 7672–7685 (2001).

    Article  CAS  Google Scholar 

  10. A. Largo, P. Redondo, and C. Barrientos, J. Phys. Chem. A, 106, 4217–4225 (2002).

    Article  CAS  Google Scholar 

  11. S. Midda and A. K. Das, J. Mol. Struct.: THEOCHEM, 633, 67–71 (2003).

    Article  CAS  Google Scholar 

  12. R. J. Le Roy, LEVEL8.0: A Computer Program for Solving the Radial Schrödinger Equation for Bound and Quasibound Levels. Research Report CP-663, University of Waterloo, Waterloo, Ontario, Canada (2007) http://leroy.uwaterloo.ca/programs.

    Google Scholar 

  13. K. Raghavachari, J. A. Pople, E. S. Replogle, and M. Head-Gordon, J. Phys. Chem., 94, 5579–5586 (1990).

    Article  CAS  Google Scholar 

  14. T. A. Ruden, T. Helgaker, P. Jørgensen, and J. Olsen, Chem. Phys. Lett., 371, 62–67 (2003).

    Article  CAS  Google Scholar 

  15. T. H. Dunning, J. Phys. Chem., 90, 1007–1023 (1989).

    Article  CAS  Google Scholar 

  16. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys., 96, 6796–6806 (1992).

    Article  CAS  Google Scholar 

  17. D. E. Woon and T. H. Dunning, J. Chem. Phys., 99, 1914–1929 (1993).

    Article  CAS  Google Scholar 

  18. A. Halkier, T. Helgaker, P. Jorgensen, W. Klopper, H. Koch, and J. Olsen, Chem. Phys. Lett., 286, 243–252 (1998).

    Article  CAS  Google Scholar 

  19. T. Müller, M. Dallos, H. Lischka, Z. Dubrovay, and P. G. Szalay, Theor. Chem. Acc., 105, 227–243 (2001).

    Article  Google Scholar 

  20. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision B.02, Gaussian Inc., Pittsburgh PA (2003).

    Google Scholar 

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Authors and Affiliations

  1. School of Mathematics and Physics, Changzhou University, Changzhou, Jiangsu, P. R. China

    X. Liu, L. Li, Z. Qian & X. Wang

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  1. X. Liu
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  2. L. Li
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  3. Z. Qian
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  4. X. Wang
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Correspondence to X. Liu.

Additional information

The text was submitted by the authors in English. Zhurnal Strukturnoi Khimii, Vol. 57, No. 5, pp. 1066-1069, June-July, 2016.

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Liu, X., Li, L., Qian, Z. et al. Theoretical investigation of the spectroscopic constants of aluminum carbide in the ground state. J Struct Chem 57, 1015–1018 (2016). https://doi.org/10.1134/S002247661605022X

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  • DOI: https://doi.org/10.1134/S002247661605022X

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