Variational calculations on 2+ H2+4 using exponentially correlated Gaussian wave functions
Quantum Chemistry Group, Department of Chemistry, Adam Mickiewicz University
Grunwaldzka 6, 60-780 Poznań, Poland
Received:
Rec. 23 March 2005
DOI: 10.12921/cmst.2005.11.01.05-09
OAI: oai:lib.psnc.pl:576
Abstract:
The method of exponentially correlated Gaussian (ECG) wave functions is extended to the case of multicenter molecular systems with nuclei arranged in a 3-dimensional space. A particular case of a four-center two-electron system, 24 H 2+ 4, is studied by means of the variational approach. The energies reported in this work are the most accurate available to date.
Key words:
24 H 2+ 4 ion, exponentially correlated Gaussians (ECG), Gaussian geminals, variational optimization
References:
[1] S. Wright and G. A. DiLabio, J. Phys. Chem. 96, 10793 (1992).
[2] M. N. Glukhovtsev, P. von R. Schleyer and A. Stein, J. Phys. Chem. 97, 5541 (1993).
[3] M. N. Glukhovtsev, P. von R. Schleyer, N. J. R. van E. Hommes and J. W. de M. Carneiro, J. Comp. Chem. 14, 285 (1993).
[4] M. N. Glukhovtsev, P. von R. Schleyer and K. Lammertsma, Chem. Phys. Lett. 209, 207 (1993).
[5] W. Kołos and L. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).
[6] J. Rychlewski and J. Komasa, Explicitly correlated functions in variational calculations. In: J. Rychlewski (Ed.) Explicitly Correlated Wave Functions in Chemistry and Physics. (Kluwer Academic Publishers, Dordrecht, 2003), p. 91.
[7] H. M. James and A. S. Coolidge, J. Chem. Phys. 1, 825 (1933).
[8] J. Rychlewski, W. Cencek and J. Komasa, Chem. Phys. Lett. 229, 657 (1994).
[9] W. Cencek, J. Rychlewski, R. Jaquet and W. Kutzelnigg, J. Chem. Phys. 108, 2833 (1998).
[10] J. Komasa, W. Cencek and J. Rychlewski, Application of explicitly correlated Gaussian functions to large scale calculations on small atoms and molecules. Computational Methods in Science and Technology 2, 87 (1996).
[11] H. Müller and W. Kutzelnigg, Phys. Chem. Chem. Phys. 2, 2061 (2000).
[12] M. J. D. Powell, Comput. J. 7, 155 (1964).
[13] W. Cencek, J. Komasa, and J. Rychlewski, Chem. Phys. Lett. 246, 417 (1995).
[14] W. Cencek and W. Kutzelnigg, J. Chem. Phys. 105, 5878 (1996).
[15] W. Cencek, The role of efficient programming in theoretical chemistry and physics problems. Computational Methods in Science and Technology 1, 7 (1996).
[16] W. Cencek, J. Komasa, and J. Rychlewski, High-performance
Computing in Molecular Sciences. In: Handbook on Parallel and Distributed Processing, eds. J. Błażewicz, K. Ecker, B. Plateau, D. Trystram (Springer, Berlin, 2000), p. 505.
[17] R. A. Bachorz, MSc Thesis, A. Mickiewicz University, Poznań 2004.
[18] M. Torchała and J. Komasa, Efficiency of matrix elements computations on parallel systems. Computational Methods in Science and Technology 9, 137 (2003).
[19] J. Komasa, J. Rychlewski, Parallel Computing 26, 999 (2000).
The method of exponentially correlated Gaussian (ECG) wave functions is extended to the case of multicenter molecular systems with nuclei arranged in a 3-dimensional space. A particular case of a four-center two-electron system, 24 H 2+ 4, is studied by means of the variational approach. The energies reported in this work are the most accurate available to date.
Key words:
24 H 2+ 4 ion, exponentially correlated Gaussians (ECG), Gaussian geminals, variational optimization
References:
[1] S. Wright and G. A. DiLabio, J. Phys. Chem. 96, 10793 (1992).
[2] M. N. Glukhovtsev, P. von R. Schleyer and A. Stein, J. Phys. Chem. 97, 5541 (1993).
[3] M. N. Glukhovtsev, P. von R. Schleyer, N. J. R. van E. Hommes and J. W. de M. Carneiro, J. Comp. Chem. 14, 285 (1993).
[4] M. N. Glukhovtsev, P. von R. Schleyer and K. Lammertsma, Chem. Phys. Lett. 209, 207 (1993).
[5] W. Kołos and L. Wolniewicz, J. Chem. Phys. 43, 2429 (1965).
[6] J. Rychlewski and J. Komasa, Explicitly correlated functions in variational calculations. In: J. Rychlewski (Ed.) Explicitly Correlated Wave Functions in Chemistry and Physics. (Kluwer Academic Publishers, Dordrecht, 2003), p. 91.
[7] H. M. James and A. S. Coolidge, J. Chem. Phys. 1, 825 (1933).
[8] J. Rychlewski, W. Cencek and J. Komasa, Chem. Phys. Lett. 229, 657 (1994).
[9] W. Cencek, J. Rychlewski, R. Jaquet and W. Kutzelnigg, J. Chem. Phys. 108, 2833 (1998).
[10] J. Komasa, W. Cencek and J. Rychlewski, Application of explicitly correlated Gaussian functions to large scale calculations on small atoms and molecules. Computational Methods in Science and Technology 2, 87 (1996).
[11] H. Müller and W. Kutzelnigg, Phys. Chem. Chem. Phys. 2, 2061 (2000).
[12] M. J. D. Powell, Comput. J. 7, 155 (1964).
[13] W. Cencek, J. Komasa, and J. Rychlewski, Chem. Phys. Lett. 246, 417 (1995).
[14] W. Cencek and W. Kutzelnigg, J. Chem. Phys. 105, 5878 (1996).
[15] W. Cencek, The role of efficient programming in theoretical chemistry and physics problems. Computational Methods in Science and Technology 1, 7 (1996).
[16] W. Cencek, J. Komasa, and J. Rychlewski, High-performance
Computing in Molecular Sciences. In: Handbook on Parallel and Distributed Processing, eds. J. Błażewicz, K. Ecker, B. Plateau, D. Trystram (Springer, Berlin, 2000), p. 505.
[17] R. A. Bachorz, MSc Thesis, A. Mickiewicz University, Poznań 2004.
[18] M. Torchała and J. Komasa, Efficiency of matrix elements computations on parallel systems. Computational Methods in Science and Technology 9, 137 (2003).
[19] J. Komasa, J. Rychlewski, Parallel Computing 26, 999 (2000).
