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References
83. R.D. Amos, J.E. Rice, CADPAC, The Cambridge Analytical Derivatives Package (Cambridge,
England, 1987), http://www-theor.ch.cam.ac.uk/software/cadpac.html
84. D. Cappelletti, F. Pirani, B. Bussery-Honvault, L. Gomez, M. Bartolomei, A bond-bond
description of the intermolecular interaction energy: the case of weakly bound N 2 H 2 and
N 2 N 2 complexes. Phys. Chem. Chem. Phys. 10(29), 4281–4293 (2008)
85. F. Pirani, D. Cappelletti, G. Liuti, Range, strength and anisotropy of intermolecular forces
in atom-molecule systems: an atom-bond pairwise additivity approach. Chem. Phys. Lett.
350(3), 286–296 (2001)
86. A. Laganà, A bond order approach to a process oriented fitting of potential energy surfaces.
VIRT&L-COMM.10.2016.2
87. F. Pirani, S. Brizi, L.F. Roncaratti, P. Casavecchia, D. Cappelletti, F. Vecchiocattivi, Beyond
the Lennard-Jones model: a simple and accurate potential function probed by high resolution
scattering data useful for molecular dynamics simulations. Phys. Chem. Chem. Phys. 10(36),
5489–503 (2008)
88. A. Laganà, G. Ochoa de Aspuru, E. Garcia, J. Phys. Chem. 99, 17139 (1995)
89. G. Ochoa de Aspuru, D.C. Clary, New potential energy function for four-atom reactions.
Application to OH + H 2 . J. Phys. Chem. 102(47), 96319637 (1998)
90. A. van der Avoird, P.E.S. Wormer, A.P.J. Jansen, J. Chem. Phys. 84, 1629–1635 (1986)
91. J.R. Stallcop, H. Partridge, Chem. Phys. Lett. 281, 212–220 (1997)
92. D. Capelletti, F. Vecchiocattivi, F. Pirani, E.L. Heck, A.S. Dickinson, Mol. Phys. 93, 485–499
(1988)
93. V. Aquilanti, M. Bartolomei, D. Cappelletti, E. Carmona-Novillo, F. Pirani, J. Chem. Phys.
117, 615–627 (2002)
94. L. Gomez, B. Bussery-Honvault, T. Cauchy, M. Bartolomei, D. Cappelletti, F. Pirani, Chem.
Phys. Lett. 445, 99–107 (2007)
95. R. Hellmann, Mol. Phys. 111, 387–401 (2013)
96. D. Cappelletti, F. Pirani, B. Bussery-Honvault, L. Gomez, M. Bartolomei, Phys. Chem. Chem.
Phys. 10, 4281–4293 (2008)
97. L. Pacifici, M. Verdicchio, N. Faginas Lago, A. Lombardi, A. Costantini, J. Comput. Chem.
34, 2668–2676 (2013)
98. Y. Paukku, K.R. Yang, Z. Varga, D.G. Truhlar, J. Chem. Phys. 139, 044309 (2013)
99. Y. Paukku, K.R. Yang, Z. Varga, D.G. Truhlar, J. Chem. Phys. 140, 019903 (2014)
100. J.D. Bender, S. Doraiswamy, D.G. Truhlar, G.V. Candler, J. Chem. Phys. 140, 054302 (2014)
101. N. Parsons, D.A. Levin, A.C.T. van Duin, T. Zhu, J. Chem. Phys. 141, 234307 (2014)
102. J.D. Bender, P. Valentini, I. Nompelis, Y. Paukku, Z. Varga, D.G. Truhlar, T. Schwartzentruber,
G.V. Candler, J. Chem. Phys. 143, 054304 (2015)
103. http://www.giss.nasa.gov/tools/molscat/
104. G.D. Billing, Chem. Phys. Lett. 76, 178 (1980)
105. M. Cacciatore, A. Kurnosov, A. Napartovich, J. Chem. Phys. 123, 174315 (2005)
106. E. Garcia, A. Laganà, F. Pirani, M. Bartolomei, M. Cacciatore, A. Kurnosov, On the efficiency
of collisional O 2 + N 2 vibrational energy exchange. J. Phys. Chem. B 120, 1476–1485 (2016)
107. S. Rampino, N. Faginas Lago, A. Laganà, F. Huarte-Larrañaga, An extension of the grid
empowered molecular simulator GEMS to quantum reactive scattering. J. Comput. Chem.
33, 708714 (2012)
108. A. Laganà, E. Garcia, A. Paladini, P. Casavecchia, N. Balucani, The last mile of molecular
reaction dynamics virtual experiments: the case of the OH(N=1−10)+CO(j= 0−3) reaction.
Faraday Discuss. Chem. Soc. 157, 415–436 (2012)
109. L. Verlet, Computer experiments on classical fluids. Phys. Rev. 159, 98 (1967)
110. W.L. Hase, R.J. Duchovic, X. Hu, A. Komornicki, K.F. Lim, D. Lu, G.H. Peslherbe, K.N.
Swamy, S.R. van de Linde, A.J.C. Varandas, H. Wang, R.J. Wolf, Chemical dynamics software
and simulation system (CDSSIM system). QCPE Bull. 16, 43 (1996), https://cdssim.chem.
ttu.edu/nav/htmlpages/licensemenu.jsp
111. M. Ceotto, S. Atahan, S. Shin, First principles semiclassical initial value representation molecular dynamics. Phys. Chem. Chem. Phys. 11, 3861–3867 (2009)