NON-BORN-OPPENHEIMER CALCULATIONS OF H3*
Cafiero Mauricio 1,2, Adamowicz Ludwik 1
1jDepartment of Chemistry, University of Arizona, Tucson, Arizona 85721, USA
2Physical and Chemical Properties Division, Chemical Science and Technology Lab.,
National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA
Received:
Rec. 15 November 2003
DOI: 10.12921/cmst.2003.09.01.23-30
OAI: oai:lib.psnc.pl:549
Abstract:
Molecular calculations without assuming the Born-Oppenheimer (BO) approximation present a level of complexity which is much higher than in calculations where the BO approximation is assumed and the nuclei are stationary. In this report we discuss how non-BO calculations can be carried out for a system with three nuclei and three electrons, i.e. H3. In particular, the problem of basis set selection that is critical to achieving high accuracy in such calculations is discussed. As an illustration a smallscale non-BO calculations of H3 are presented and discussed.
References:
[1] J. Komasa, J. Rychlewski, K. Jankowski, Phys. Rev., A 65, 042507 (2002).
[2] J. Komasa and J. Rychlewski, Chem. Phys. Lett., 342, 185 (2001).
[3] W. Cencek and J. Rychlewski, Chem. Phys. Lett., 320, 549 (2000).
[4] J. Komasa, W. Cencek, J. Rychlewski, Chem. Phys. Lett., 304, 293 (1999).
[5] J. Rychlewski, Adv. Quantum Chem., 31, 173 (1999).
[6] J. Komasa and J. Rychlewski, Pol. J. Cheni., 72, 1353 (1998).
[7] M. Cafiero, S. Bubin, L. Adamowicz, Phys. Chem. Chem. Phys., 5, 1491 (2003).
[8] D. B. Kinghorn and L. Adamowicz, J. Chem. Phys., 106, 4589 (1997).
[9] D. B. Kinghorn and L. Adamowicz, Phys. Rev. Lett., 83, 2541 (1999).
[10] C. E. Scheu, D. B. Kinghorn, L. Adamowicz, J. Phys. Chem., 114, 3393 (2001).
[11] S. Bubin and L. Adamowicz, J. Chem. Phys., 118, 3079 (2003).
[12] M. Cafiero and L. Adamowicz, Phys. Rev. Lett., 88, 33002 (2002).
[13] M. Cafiero and L. Adamowicz, J. Chem. Phys, 116, 5557 (2002).
[14] M. Cafiero and L. Adamowicz, Phys. Rev. Lett., 89, 073001 (2002).
[15] M. Cafiero, L. Adamowicz, M. Duran, J. M. Luis, J. Mol. Struct. (THEOCHEM), 633, 113,
(2003).
[16] H. J. Monkhorst, Int. J. Quantum Chem., 72, 281 (1999).
[17] R. Pauncz, Spin Eigenficnctions, Plenum, NY, 1979.
[18] M. Cafiero and L. Adamowicz, Chem. Phys. Lett., submitted.
[19] M. Cafiero and L. Adamowicz, J. Chem. Phys., to be submitted.
[20] D. G. Truhlar and C. J. Horowitz, J. Chem. Phys., 68, 2466 (1978).
[21] Y. S. M. Wu, A. Kupperman, J. B. Anderson, Phys. Chem. Chem. Phys., 6, 929 (1999).
[22] K. T. Tang and J. P. Toennies, Chem. Phys. Lett., 151, 301 (1988).
[23] M. Cafiero and L. Adamowicz, Chem. Phys. Lett., 335, 404(2001).
[24] M. Cafiero and L. Adamowicz, J. Chem. Phys., to be submitted.
Molecular calculations without assuming the Born-Oppenheimer (BO) approximation present a level of complexity which is much higher than in calculations where the BO approximation is assumed and the nuclei are stationary. In this report we discuss how non-BO calculations can be carried out for a system with three nuclei and three electrons, i.e. H3. In particular, the problem of basis set selection that is critical to achieving high accuracy in such calculations is discussed. As an illustration a smallscale non-BO calculations of H3 are presented and discussed.
[1] J. Komasa, J. Rychlewski, K. Jankowski, Phys. Rev., A 65, 042507 (2002).
[2] J. Komasa and J. Rychlewski, Chem. Phys. Lett., 342, 185 (2001).
[3] W. Cencek and J. Rychlewski, Chem. Phys. Lett., 320, 549 (2000).
[4] J. Komasa, W. Cencek, J. Rychlewski, Chem. Phys. Lett., 304, 293 (1999).
[5] J. Rychlewski, Adv. Quantum Chem., 31, 173 (1999).
[6] J. Komasa and J. Rychlewski, Pol. J. Cheni., 72, 1353 (1998).
[7] M. Cafiero, S. Bubin, L. Adamowicz, Phys. Chem. Chem. Phys., 5, 1491 (2003).
[8] D. B. Kinghorn and L. Adamowicz, J. Chem. Phys., 106, 4589 (1997).
[9] D. B. Kinghorn and L. Adamowicz, Phys. Rev. Lett., 83, 2541 (1999).
[10] C. E. Scheu, D. B. Kinghorn, L. Adamowicz, J. Phys. Chem., 114, 3393 (2001).
[11] S. Bubin and L. Adamowicz, J. Chem. Phys., 118, 3079 (2003).
[12] M. Cafiero and L. Adamowicz, Phys. Rev. Lett., 88, 33002 (2002).
[13] M. Cafiero and L. Adamowicz, J. Chem. Phys, 116, 5557 (2002).
[14] M. Cafiero and L. Adamowicz, Phys. Rev. Lett., 89, 073001 (2002).
[15] M. Cafiero, L. Adamowicz, M. Duran, J. M. Luis, J. Mol. Struct. (THEOCHEM), 633, 113,
(2003).
[16] H. J. Monkhorst, Int. J. Quantum Chem., 72, 281 (1999).
[17] R. Pauncz, Spin Eigenficnctions, Plenum, NY, 1979.
[18] M. Cafiero and L. Adamowicz, Chem. Phys. Lett., submitted.
[19] M. Cafiero and L. Adamowicz, J. Chem. Phys., to be submitted.
[20] D. G. Truhlar and C. J. Horowitz, J. Chem. Phys., 68, 2466 (1978).
[21] Y. S. M. Wu, A. Kupperman, J. B. Anderson, Phys. Chem. Chem. Phys., 6, 929 (1999).
[22] K. T. Tang and J. P. Toennies, Chem. Phys. Lett., 151, 301 (1988).
[23] M. Cafiero and L. Adamowicz, Chem. Phys. Lett., 335, 404(2001).
[24] M. Cafiero and L. Adamowicz, J. Chem. Phys., to be submitted.
