New Medium-size Basis Sets for Rare-gas Atoms
Faculty of Chemistry, Adam Mickiewicz University
Grunwaldzka 6, 60-780 Poznań, Poland
e-mail: jama@amu.edu.pl
Received:
(Received: 10 February 2012; accepted: 6 June 2012; published online: 2 October 2012)
DOI: 10.12921/cmst.2012.18.02.89-93
OAI: oai:lib.psnc.pl:414
Abstract:
New medium-size basis sets are constructed for rare-gas (Rg) atoms and tested on their dimers Rg2. The main part of the these bases contains the standard aug-cc-pVTZ basis set modified and extended by the g- and h-polarization functions. Their optimization allows accurate calculations of the dispersion interaction without the involvement of the bond functions. A new convenient analytical potential function is invented to fit accurately the interaction energy. The potentials derived for Rg dimers predict the vibrational transition energies and rotational constants to accuracy of 1%.
Key words:
ab initio calculations, basis sets, interaction energy, optimized polarization functions, rare gas clusters, spectroscopic parameters
References:
[1] D.E. Woon, J. Chem. Phys. 100, 2838 (1994).
[2] T. van Mourik, J.H. van Lenthe, J. Chem. Phys. 102, 7479 (1995).
[3] W. Klopper, J. Noga, J. Chem. Phys. 103, 6127 (1995).
[4] J.V. Burda, R. Zahradnik, P. Hobza, M. Urban, Mol. Phys. 89, 425 (1996).
[5] T. Korona, H.L. Williams, R. Bukowski, B. Jeziorski, K. Szalewicz, J. Chem. Physics, 106, 5109 (1997).
[6] J. Komasa, J. Rychlewski, Mol. Phys. 91, 909 (1997).
[7] B. Fernández, H. Koch, J. Chem. Phys. 109, 10255 (1998).
[8] T. van Mourik, A.K. Wilson, H. Dunning, Jr., Mol. Phys. 96, 529 (1999).
[9] J. Komasa, J. Chem. Phys. 110, 7909 (1999).
[10] J. van de Bovenkamp, F.B. van Duijneveldt, J. Chem. Phys. 110, 11141 (1999).
[11] J. van de Bovenkamp, T. van Mourik, F.B. van Duijneveldt, Mol. Phys. 487, 97 (1999).
[12] S.M. Cybulski, R.R. Toczyłowski, J. Chem. Phys. 111, 10520 (1999).
[13] R.J. Gdanitz, Chem. Phys. Lett. 348, 67 (2001).
[14] P. Slaviček, R. Kalus, P. Paška, I. Odvárková, P. Hobza, A. Malijevský, J. Chem. Phys. 119, 2102 (2003).
[15] T.P. Hale, S.M. Cybulski, J. Chem. Phys. 119, 5487 (2003).
[16] T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
[17] D.E. Woon, T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
[18] F.-M. Tao, Y.-K. Pan, Chem. Phys. Lett. 194, 162 (1992).
[19] K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
[20] M.J. Frish et al., GAUSSIAN-03 Inc., Pittsburgh PA, 2003.
[21] S.F. Boys, F. Bernardi, Mol. Phys. 19, 553 (1970).
[22] K.T. Tang, J.P. Toennies, J. Chem. Phys. 118, 4976 (2003).
New medium-size basis sets are constructed for rare-gas (Rg) atoms and tested on their dimers Rg2. The main part of the these bases contains the standard aug-cc-pVTZ basis set modified and extended by the g- and h-polarization functions. Their optimization allows accurate calculations of the dispersion interaction without the involvement of the bond functions. A new convenient analytical potential function is invented to fit accurately the interaction energy. The potentials derived for Rg dimers predict the vibrational transition energies and rotational constants to accuracy of 1%.
Key words:
ab initio calculations, basis sets, interaction energy, optimized polarization functions, rare gas clusters, spectroscopic parameters
References:
[1] D.E. Woon, J. Chem. Phys. 100, 2838 (1994).
[2] T. van Mourik, J.H. van Lenthe, J. Chem. Phys. 102, 7479 (1995).
[3] W. Klopper, J. Noga, J. Chem. Phys. 103, 6127 (1995).
[4] J.V. Burda, R. Zahradnik, P. Hobza, M. Urban, Mol. Phys. 89, 425 (1996).
[5] T. Korona, H.L. Williams, R. Bukowski, B. Jeziorski, K. Szalewicz, J. Chem. Physics, 106, 5109 (1997).
[6] J. Komasa, J. Rychlewski, Mol. Phys. 91, 909 (1997).
[7] B. Fernández, H. Koch, J. Chem. Phys. 109, 10255 (1998).
[8] T. van Mourik, A.K. Wilson, H. Dunning, Jr., Mol. Phys. 96, 529 (1999).
[9] J. Komasa, J. Chem. Phys. 110, 7909 (1999).
[10] J. van de Bovenkamp, F.B. van Duijneveldt, J. Chem. Phys. 110, 11141 (1999).
[11] J. van de Bovenkamp, T. van Mourik, F.B. van Duijneveldt, Mol. Phys. 487, 97 (1999).
[12] S.M. Cybulski, R.R. Toczyłowski, J. Chem. Phys. 111, 10520 (1999).
[13] R.J. Gdanitz, Chem. Phys. Lett. 348, 67 (2001).
[14] P. Slaviček, R. Kalus, P. Paška, I. Odvárková, P. Hobza, A. Malijevský, J. Chem. Phys. 119, 2102 (2003).
[15] T.P. Hale, S.M. Cybulski, J. Chem. Phys. 119, 5487 (2003).
[16] T.H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
[17] D.E. Woon, T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
[18] F.-M. Tao, Y.-K. Pan, Chem. Phys. Lett. 194, 162 (1992).
[19] K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
[20] M.J. Frish et al., GAUSSIAN-03 Inc., Pittsburgh PA, 2003.
[21] S.F. Boys, F. Bernardi, Mol. Phys. 19, 553 (1970).
[22] K.T. Tang, J.P. Toennies, J. Chem. Phys. 118, 4976 (2003).
