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53. J.C. Light, T. Carrington, Adv. Chem. Phys. 114, 263 (2000)
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205
52. G.G. Balint-Kurti, Time dependent quantum approaches to chemical reactivity, in Reaction
and Molecular Dynmics, ed. by A. Laganà, A. Riganelli (Springer, Berlin, 2000), p. 74; G.G.
Balint-Kurti, A. Palov, Theory of Molecular collisions, (Royal Society of Chemistry, 2015)
53. J.C. Light, T. Carrington, Adv. Chem. Phys. 114, 263 (2000)
54. J. Crawford, G.A. Parker, State-to-state three-atom time-dependent reactive scattering in
hyperspherical coordinates. J. Chem. Phys. 138, 054313 (2013). A version of the code is
available for distribution
55. D. Chase, Phys. Rev. 104, 838 (1956)
56. R.T. Pack, J. Chem. Phys. 60, 653 (1974)
57. T. Kato, On the adiabatic theorem of quantum mechanics. J. Phys. Soc. Jpn. 5(6), 435439
(1950)
58. J.M. Bowman, Approximate time independent methods for polyatomic reactions, in Lecture
Notes in Chemistry, ed. by A. Laganà, A. Riganelli (Springer, Berlin, 2000), p. 101
59. J.R. Schmidt, P.V. Parandekar, J.C. Tully, Mixed quantum-classical equilibrium: surface hopping. J. Chem. Phys. 129, 044104 (2008)
60. A. Abedi, N.T. Maitra, E.K.U. Gross, Phys. Rev. Lett. 105, 123002 (2010)
61. W.H. Miller, The semiclassical initial value representation: a potentially practical way for
adding quantum effects to classical molecular dynamics simulations. J. Phys. Chem. A 105,
2942–2955 (2001)
62. H. Jeffreys, Proc. Lond. Math. Soc. 23, 428 (1925)
63. G. Wentzel, Z. Phys. 38, 518 (1926)
64. H.A. Kramers, Z. Phys. 39, 828 (1926)
65. L. Brillouin, J. Phys. 7, 353 (1926)
66. R.A. Marcus, Chem. Phys. Lett. 7, 525 (1970)
67. L. Ciccarelli, E. Garcia, A. Laganà, A quantum mechanical test of the DIM surface of the Li
+ HCl semi-empirical surface. Chem. Phys. Lett. 120, 75–79 (1985)
68. D.R. Herschbach, Y.T. Lee, J.C. Polanyi, Nobel lecture december 8, 1986, from Nobel lectures,
in Chemistry 1981-1990, ed. by T. Frängsmyr, B.G. Malmström (World Scientific Publishing
Co., Singapore, 1992)
69. G.C. Schatz, A. Kuppermann, Quantum mechanical scattering for three dimensional atom
plus diatom systems: II accurate cross sections for H + H 2 . J. Chem. Phys. 66, 4668 (1977)
70. A. Laganà, N. Faginas Lago, R. Gargano, P.R.P. Barreto, On the semiclassical initial value
calculation of thermal rate coefficients for the N + N2 reaction. J. Chem. Phys. 125, 114311–
114317 (2006)
71. A. Bar-Nun, A. Lifshitz, J. Chem. Phys. 47, 2878 (1967)
72. R.A. Back, J.Y.P. Mui, J. Phys. Chem. 66, 1362 (1962)
73. R. Lyon, Can. J. Chem. 50, 1437 (1972)
74. D. Skouteris, O. Gervasi, A. Laganà, Non-Born-Oppenheimer MCTDH calculations on the
confined H
+
2 molecular ion. Chem. Phys. Lett. 500(1–3), 144–148 (2010)
75. http://www.molcas.org/
76. http://www.molpro.net/
77. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki,
N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery, J. Comput.
Chem. 14, 1347 (1993), GAMESS-US see http://www.msg.ameslab.gov/gamess/
78. http://www.gaussian.com/
79. M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang,
J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, NWChem: a comprehensive and scalable
open-source solution for large scale molecular simulations. Comput. Phys. Commun. 181,
1477 (2010), http://www.nwchem-sw.org/index.php/Main_Page
80. R. Ahlrichs, M. Bar, M. Haser, H. Horn, C. Kolmel, Electronic structure calculations on
workstation computers: the program system Turbomole. Chem. Phys. Lett. 162(3), 165–169
(1989)
81. F. Neese, The ORCA program system. WIREs Comput. Mol. Sci. 2, 7378 (2012)
82. http://www.hondoplus.com/