204
References
22. B. Roos, Chem. Phys. Lett. 15, 153 (1972)
23. W.J. Hehre, L. Radom, P. von R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory
(Wiley, New York, 1986)
24. P.J. Kuntz, E.M. Nemeth, J.C. Polanyi, S.D. Rosner, C.E. Young, J. Chem. Phys. 44, 1168
(1966)
25. G.C. Schatz, Fitting potential energy surfaces, in Reaction and Molecular Dynamics, Lecture
Notes in Chemistry, ed. by A. Laganà, A. Riganelli (Springer, Berlin, 2000), p. 15
26. J.N. Murrell, S. Carter, S.C. Farantos, P. Huxley, A.J.C. Varandas, Molecular Potential Energy
Functions (Wiley, Chichester, 1984)
27. E. Garcia, A. Laganà, A new bond order functional form for triatomic molecules: a fit of the
BeFH potential energy. Mol. Phys. 56, 629–639 (1985)
28. A. Aguado, M. Paniagua, J. Chem. Phys. 96, 1265 (1992)
29. B.J. Braams, J.M. Bowman, Permutationally invariant potential energy surfaces in high dimensionality. Int. Rev. Phys. Chem. 28, 4 (2009)
30. K.C. Thompson, M.A. Collins, J. Chem. Soc. Faraday Trans. 93, 871 (1997)
31. P. Lancaster, K. Salkauskas, Curve and Surface Fitting: An Introduction (Academic, London,
1986)
32. P.J. Kuntz, in Atom Molecule Collision Theory, ed. by R.B. Bernstein (Plenum, New York,
1979), p. 79
33. A.J.C. Varandas, A.I. Voronin, Mol. Phys. 85, 497 (1995)
34. E. Garcia, C. Sanchez, A. Rodriguez, A. Lagana, A MEP-MPE potential energy surface for
the Cl + CH4 reaction. Int. J. Quantum Chem. 106, 623–630 (2006)
35. A. Laganà, A rotating bond order formulation of the atom diatom potential energy surface. J.
Chem. Phys. 95, 2216–2217 (1991)
36. M. Verdicchio, Atmospheric reentry calculations and extension of the formats of quantum
chemistry data to quantum dynamics, Master Thesis, University of Perugia, 2009
37. D. Wang, J.R. Stallcop, W.M. Huo, C.E. Dateo, D.W. Schwenke, H. Partridge, J. Chem. Phys.
118, 2186–2189 (2003)
38. B.R.L. Galvão, A.J.C. Varandas, J. Phys. Chem. A 113, 14424–14430 (2009)
39. A. Laganà, E. Garcia, J. Chem. Phys. 103, 5410 (1995)
40. S. Rampino, J. Phys. Chem. A 120(27), 4683–4692 (2016)
41. T.W. Hansch, A.L. Schawlow, G.W. Series, The spectrum of atomic hydrogen. Sci. Am. 240,
94 (1979)
42. T.J. Zielinski, E. Harvey, R. Sweeney, D.M. Hanson, Quantum states of atoms and molecules.
J. Chem. Educ. 82(12), 1880 (2005)
43. R.J. Bartlett, M. Musial, Coupled-cluster theory in quantum chemistry. Rev. Mod. Phys. 79,
91 (2007)
44. H.D. Meyer, F. Gatti, G.A. Worth, in Multidimensional Quantum Dynamics: MCTDH Theory
and Applications, ed. by H.D. Meyer, F. Gatti, G.A. Worth (Wiley, Chichester, 2009)
45. D. Skouteris, A. Laganà, in, Lecture Notes in Computer Science 6784, 442–452 (2011)
46. D. Skouteris, J.F. Castillo, D.E. Manolopulos, ABC: a quantum reactive scattering program.
Comp. Phys. Commun. 133, 128135 (2000)
47. D. Skouteris, D. Pacifici, L. Laganà, Time dependent wavepacket calculations for the N( 4 S) +
N 2 ( 1 +
g ) system on a LEPS surface: inelastic and reactive probabilities. Mol. Phys. 102(21–
22), 2237–2248 (2004)
48. M. Hankel, M. Smith, C. Sean, S.K. Gray, G.G. Balint-Kurti, DIFFREALWAVE: a parallel real
wavepacket code for the quantum mechanical calculation of reactive state-to-state differential
cross sections in atom plus diatom collisions. Comput. Phys. Commun. 179(8), 569–578
(2008)
49. R.T. Pack, G.A. Parker, J. Chem. Phys. 87, 3888 (1987)
50. U. Manthe, in Direct calculations of reaction rates in Reaction and Molecular Dynamics, ed.
by A. Laganà, A. Riganelli (Springer, Berlin, 2000), p. 130
51. M. Beck, A. Jakle, G. Worth, H.D. Meyer, The multiconfiguration time dependent Hartree
(MCTDH) method: a highly efficient algorithm for propagating wavepackets. Phys. Rep. 324,
15 (2000)
References
22. B. Roos, Chem. Phys. Lett. 15, 153 (1972)
23. W.J. Hehre, L. Radom, P. von R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory
(Wiley, New York, 1986)
24. P.J. Kuntz, E.M. Nemeth, J.C. Polanyi, S.D. Rosner, C.E. Young, J. Chem. Phys. 44, 1168
(1966)
25. G.C. Schatz, Fitting potential energy surfaces, in Reaction and Molecular Dynamics, Lecture
Notes in Chemistry, ed. by A. Laganà, A. Riganelli (Springer, Berlin, 2000), p. 15
26. J.N. Murrell, S. Carter, S.C. Farantos, P. Huxley, A.J.C. Varandas, Molecular Potential Energy
Functions (Wiley, Chichester, 1984)
27. E. Garcia, A. Laganà, A new bond order functional form for triatomic molecules: a fit of the
BeFH potential energy. Mol. Phys. 56, 629–639 (1985)
28. A. Aguado, M. Paniagua, J. Chem. Phys. 96, 1265 (1992)
29. B.J. Braams, J.M. Bowman, Permutationally invariant potential energy surfaces in high dimensionality. Int. Rev. Phys. Chem. 28, 4 (2009)
30. K.C. Thompson, M.A. Collins, J. Chem. Soc. Faraday Trans. 93, 871 (1997)
31. P. Lancaster, K. Salkauskas, Curve and Surface Fitting: An Introduction (Academic, London,
1986)
32. P.J. Kuntz, in Atom Molecule Collision Theory, ed. by R.B. Bernstein (Plenum, New York,
1979), p. 79
33. A.J.C. Varandas, A.I. Voronin, Mol. Phys. 85, 497 (1995)
34. E. Garcia, C. Sanchez, A. Rodriguez, A. Lagana, A MEP-MPE potential energy surface for
the Cl + CH4 reaction. Int. J. Quantum Chem. 106, 623–630 (2006)
35. A. Laganà, A rotating bond order formulation of the atom diatom potential energy surface. J.
Chem. Phys. 95, 2216–2217 (1991)
36. M. Verdicchio, Atmospheric reentry calculations and extension of the formats of quantum
chemistry data to quantum dynamics, Master Thesis, University of Perugia, 2009
37. D. Wang, J.R. Stallcop, W.M. Huo, C.E. Dateo, D.W. Schwenke, H. Partridge, J. Chem. Phys.
118, 2186–2189 (2003)
38. B.R.L. Galvão, A.J.C. Varandas, J. Phys. Chem. A 113, 14424–14430 (2009)
39. A. Laganà, E. Garcia, J. Chem. Phys. 103, 5410 (1995)
40. S. Rampino, J. Phys. Chem. A 120(27), 4683–4692 (2016)
41. T.W. Hansch, A.L. Schawlow, G.W. Series, The spectrum of atomic hydrogen. Sci. Am. 240,
94 (1979)
42. T.J. Zielinski, E. Harvey, R. Sweeney, D.M. Hanson, Quantum states of atoms and molecules.
J. Chem. Educ. 82(12), 1880 (2005)
43. R.J. Bartlett, M. Musial, Coupled-cluster theory in quantum chemistry. Rev. Mod. Phys. 79,
91 (2007)
44. H.D. Meyer, F. Gatti, G.A. Worth, in Multidimensional Quantum Dynamics: MCTDH Theory
and Applications, ed. by H.D. Meyer, F. Gatti, G.A. Worth (Wiley, Chichester, 2009)
45. D. Skouteris, A. Laganà, in, Lecture Notes in Computer Science 6784, 442–452 (2011)
46. D. Skouteris, J.F. Castillo, D.E. Manolopulos, ABC: a quantum reactive scattering program.
Comp. Phys. Commun. 133, 128135 (2000)
47. D. Skouteris, D. Pacifici, L. Laganà, Time dependent wavepacket calculations for the N( 4 S) +
N 2 ( 1 +
g ) system on a LEPS surface: inelastic and reactive probabilities. Mol. Phys. 102(21–
22), 2237–2248 (2004)
48. M. Hankel, M. Smith, C. Sean, S.K. Gray, G.G. Balint-Kurti, DIFFREALWAVE: a parallel real
wavepacket code for the quantum mechanical calculation of reactive state-to-state differential
cross sections in atom plus diatom collisions. Comput. Phys. Commun. 179(8), 569–578
(2008)
49. R.T. Pack, G.A. Parker, J. Chem. Phys. 87, 3888 (1987)
50. U. Manthe, in Direct calculations of reaction rates in Reaction and Molecular Dynamics, ed.
by A. Laganà, A. Riganelli (Springer, Berlin, 2000), p. 130
51. M. Beck, A. Jakle, G. Worth, H.D. Meyer, The multiconfiguration time dependent Hartree
(MCTDH) method: a highly efficient algorithm for propagating wavepackets. Phys. Rep. 324,
15 (2000)