A hybrid variational-perturbational nuclear motion algorithm

Molecular Physics

Volumn 112, Issue 18, 2014, Pages 2462-2467

  Fábri, Csaba ^a   Furtenbacher, Tibor ^b   Császár, Attila G ^a,b  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b ELTE Eötvös Loránd University Pázmány   (Hungary)

Author keywords

C2D4; C2H4; CH4; Eckart Watson Hamiltonian; nuclear motion theory; variational perturbational approach

Indexed keywords

COMPUTATION THEORY; ETHYLENE; KINETIC ENERGY; KINETICS; QUANTUM CHEMISTRY;

C2D4; C2H4; KINETIC-ENERGY OPERATOR; MATRIX-VECTOR PRODUCTS; NUCLEAR MOTIONS; PERTURBATIVE TREATMENT; RO-VIBRATIONAL ENERGIES; VARIATIONAL-PERTURBATIONAL APPROACH;

ITERATIVE METHODS;

EID: 84908553431     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2014.921341     Document Type: Conference Paper

References (42)

1. J.M. Bowman, T. Carrington, and H.-D. Meyer, Mol. Phys. 106, 2145 (2008).
2. A.G. Csaszar, C. Fabri, T. Szidarovszky, E. Matyus, T. Furtenbacher, and G. Czako, Phys. Chem. Chem. Phys. 14, 1085 (2012).
3. H.H. Nielsen, Rev. Mod. Phys. 23, 90 (1951).
4. I.M. Mills, in Molecular Spectroscopy: Modern Research, edited by K.N. Rao and C.W. Mathews (Academic Press, New York, 1972), Vol. 1, pp. 115-140.
5. I.M. Mills, in Specialist Periodical Reports, Theoretical Chemistry, edited by R.N. Dixon (The Chemical Society, London, 1974), Vol. 1.
6. D.A. Clabo, Jr,W.D. Allen, R.B. Remington, Y. Yamaguchi, and H.F. Schaefer III, Chem. Phys. 123, 187 (1988).
7. W.D. Allen, Y. Yamaguchi, A.G. Csaszar, D.A. Clabo, Jr, R.B. Remington, and H.F. Schaefer III, Chem. Phys. 145, 427 (1990).
8. Y. Pak, E.L. Sibert III, and R.C.Woods, J. Chem. Phys. 107, 1717 (1997).
9. K. Aarset, A.G. Csaszar, E.L. Sibert III, W.D. Allen, H.F. Schaefer III, W. Klopper, and J. Noga, J. Chem. Phys. 112, 4053 (2000).
10. A.G. Csaszar and I.M.Mills, Spectrochim. Acta 53A, 1101 (1997).
11. C. Eckart, Phys. Rev. 47, 552 (1935).
12. J.K.G. Watson, Mol. Phys. 15, 479 (1968).
13. J.K.G. Watson, Mol. Phys. 19, 465 (1970).
14. M.G. Bucknell and N.C. Handy, Mol. Phys. 28, 777 (1974).
15. R.J. Whitehead and N.C. Handy, J. Mol. Spectrosc. 55, 356 (1975).
16. G.D. Carney, L.I. Sprandel, and C.W. Kern, Adv. Chem. Phys. 37, 305 (1978).
17. K.M. Dunn, J.E. Boggs, and P. Pulay, J. Chem. Phys. 85, 5838 (1986).
18. K.M. Dunn, J.E. Boggs, and P. Pulay, J. Chem. Phys. 86, 5088 (1987).
19. S. Carter, J.M. Bowman, and N.C. Handy, Theor. Chem. Acc. 100, 191 (1998).
20. J.M. Bowman, S. Carter, and X. Huang, Int. Rev. Phys. Chem. 22, 533 (2003).
21. G. Rauhut, J. Chem. Phys. 121, 9313 (2004).
22. P. Cassam-Chenäi and J. Lievin, J. Comput. Chem. 27, 627 (2006).
23. O. Christiansen, Phys. Chem. Chem. Phys. 9, 2942 (2007).
24. E. Matyus, G. Czako, B.T. Sutcliffe, and A.G. Csaszar, J. Chem. Phys. 127, 084102 (2007).
25. E. Matyus, J. Simunek, and A.G. Csaszar, J. Chem. Phys. 131, 074106 (2009).
26. I. Scivetti, J. Kohanoff, and N. Gidopoulos, Phys. Rev. A 79, 032516 (2009).
27. I. Scivetti, J. Kohanoff, and N. Gidopoulos, Phys. Rev. A 80, 022516 (2009).
28. C. Fabri, E.Matyus, T. Furtenbacher, B.Mihaly, T. Zoltani, L. Nemes, and A.G. Csaszar, J. Chem. Phys. 135, 094307 (2011).
29. G. Avila and T. Carrington, J. Chem. Phys. 134, 054126 (2011).
30. G. Avila and T. Carrington, J. Chem. Phys. 135, 064101 (2011).
31. D.O. Harris, G.G. Engerholm, and W.D. Gwinn, J. Chem. Phys. 43, 1515 (1965).
32. J.C. Light and T. Carrington, Adv. Chem. Phys. 114, 263 (2000).
33. C. Lanczos, J. Res. Natl. Bur. Stand. 45, 255 (1950).
34. F. Wang, D.J. Searles, and E. von Nagy-Felsobuki, J. Phys. Chem. 96, 6158 (1992).
35. P. Carbonniere and V. Barone, Chem. Phys. Lett. 392, 365 (2004).
36. P. Cassam-Chenäi, Y. Scribano, and J. Lievin, Chem. Phys. Lett. 466, 16 (2008).
37. P. Carbonniere, A. Dargelos, and C. Pouchan, Theor. Chem. Acc. 125, 543 (2010).
38. G. Rauhut and T. Hrenar, Chem. Phys. 346, 160 (2008).
39. M. Neff, T. Hrenar, D. Oschetzki, and G. Rauhut, J. Chem. Phys. 134, 064105 (2011).
40. B.T. Sutcliffe, Adv. Chem. Phys. 114, 1 (2000).
41. D.W. Schwenke and H. Partridge, Spectrochim. Acta 58A, 849 (2002).
42. E. Matyus, G. Czako, and A.G. Csaszar, J. Chem. Phys. 130, 134112 (2009).