Summary
We have applied multireference (MR) perturbation theory to a degenerate case using the state-specific or single root MR approach (SS-MRPT). The objective of this paper is to provide an account of the applications of both Brillouin-Wigner and Rayleigh-Schrödinger versions of the SS-MRPT with Möller-Plesset partitioning of the hamiltonian. The method is very effective to provide an accurate and balanced treatment of dynamical and non-dynamical correlations over a wide range of geometrical parameters of the molecule under study, and hence, seeks to address bond breaking process in an accurate manner. Studies on dissociation potential energy curve and spectroscopic constants of the ground state of F2 are carried out to gauge its accuracy. F2 is a particularly challenging system for electronic structure theory due to strong dynamical and non-dynamical correlation effects. The calculations are compared with other available theoretical results and experimental spectroscopic data. The accuracy of the results appears to be encouraging, taking into account the low computational cost which supports the effectiveness of the method.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Andersson, K., Malmqvist, P. A., Roos, B. O., Sadlej A. J. and Wolinski, K., J. Chem. Phys. 94, 5483 (1990).
Bhaskaran-Nair, K., Demel, O. and Pittner, J., J. Chem. Phys. 129, 184105 (2008).
Bloch, C. and Horowitz, J., Nucl Phys, 8, 91 (1958).
Evangelista, F. A., Simmonett, A. C., Allen, W. D., Schaefer, III H. F. and Gauss, J, J. Chem. Phys. 128, 124104 (2008).
Evangelista, F. A., Allen, W. D. and Schaefer, III H. F., J. Chem. Phys. 127, 024102 (2007).
Finley, J. P., Chaudhuri, R. K. and Freed, K. F., Phys. Rev. A 54, 343 (1996).
Ghosh, P., Chattopadhyay, S., Jana, D. and Mukherjee, D.. Int. J. Mol. Sci. 3, 733 (2002).
Hirao, K., Chem. Phys. Lett. 190, 374 (1992), Int. J. Quantum Chem. S26, 517 (1992).
Hubač, I. and Wilson, S., J. Phys. B 365 (2000).
Huber, K. P, and Herzberg, G., Molecular Structure and Molecular Spectra. IV. Constants of Diatomic Molecules (Van Nostrand-Reinhold, New York, 1979).
Jeziorski, B. and Monkhorst, H. J., Phys. Rev. 24,1668 (1981);
Kowalski, K. and Piecuch, P., Chem. Phys. Lett. 344, 165 (2001);
Krylov, A. I., Chem. Phys. Let. 350, 522 (2001).
Laidig, W. D. and Bartlett, R. J., J. Chem. Phys. 86, 887 (1987).
Li, X. and Paldus, J., J. Chem. Phys. 108, 637 (1998); ibid. 125, 164107 (2006).
Mášik, J., Hubač, I., and Mach, P., Int. J. Quantum Chem. 53, 297 (1995); J. Chem. Phys. 108, 6571 (1998).
Mášik, J. and Hubač, I., Adv. Quantum Chem. 31, 75 (1999).
Mahapatra, U. S., Chattopadhyay, S. and Chaudhuri, R. K., J. Chem. Phys. 130, 014101 (2009).
Mahapatra, U. S., Chattopadhyay, S. and Chaudhuri, R. K., J. Chem. Phys. 129, 024108 (2008).
Mahapatra, U. S., Datta, B. and Mukherjee, D., J. Phys. Chem. 103, 1822 (1999b).
Mahapatra, U. S., Datta, B., and Mukherjee, D., J. Chem. Phys. 110, 6171 (1999a).
Malrieu, J. P., Daudey, J. P. and Caballol, R., J. Chem. Phys. 101, 8908 (1994);
Meller, J., Malrieu, J. P. and Caballol, R., J. Chem. Phys. 104, 4068 (1996).
Mukherjee, D. and Pal, S., Adv. Quantum Chem. 20, 561 (1989).
Musial, M. and Bartlett, R. J., J. Chem. Phys. 122, 224102 (2005).
Nakano, H., J. Chem. Phys. 99, 7983 (1993).
Pahari, D., Chattopadhyay, S., Das, S., Mukherjee, D. and Mahapatra, U. S. in Theory and Applications of Computational Chemistry: The First 40 Years, Eds. Dytkstra C E, Frenking G Kim, K S and Scuseria G E 581, (Elsevier, Amsterdam, 2005).
Paldus, J. and Li, X., Adv. Chem. Phys. 110, 1 (1999).
Sears, J. S., Sherrill, C. D. and Krylov, A. I., J. Chem. Phys. 118, 9084 (2003).
Wenzel, W. and Steiner, M. M., J. Chem. Phys. 108, 4714 (1998).
Zaitevskii, A. and Malrieu, J. P., Theor. Chim. Acta. 96, 269 (1997).
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2010 Springer-Verlag Berlin Heidelberg
About this paper
Cite this paper
Mahapatra, U.S., Chattopadhyay, S. (2010). State specific calculation of dissociation potential energy curve using multireference perturbation theory. In: Chaudhuri, R., Mekkaden, M., Raveendran, A., Satya Narayanan, A. (eds) Recent Advances in Spectroscopy. Astrophysics and Space Science Proceedings. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-10322-3_4
Download citation
DOI: https://doi.org/10.1007/978-3-642-10322-3_4
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-10321-6
Online ISBN: 978-3-642-10322-3
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)