118
P. R. P. Barreto et al.
12. Aquilanti V, Caglioti C, Casavecchia P et al (2017) The astrochemical observatory: computational and theoretical focus on molecular chirality changing torsions around O–O and S–S
bonds. AIP Conf Proc 1906:030010. https://doi.org/10.1063/1.5012289
13. Barreto PRP, Vilela AFA, Lombardi A et al (2007) The hydrogen peroxide-rare gas systems:
quantum chemical calculations and hyperspherical harmonic representation of the potential
energy surface for atom-floppy molecule interactions. J Phys Chem A 111:12754–12762.
https://doi.org/10.1021/jp076268v
14. Maciel GS, Barreto PRP, Palazzetti F et al (2008) A quantum chemical study of H2S2:
intramolecular torsional mode and intermolecular interactions with rare gases. J Chem Phys
129:164302. https://doi.org/10.1063/1.2994732
15. Barreto PRP, Ribas VW, Palazzetti F (2009) Potential energy surface for the H 2 O-H 2 system.
J Phys Chem A 113:15047–15054. https://doi.org/10.1021/jp9051819
16. Frisch MJ, Trucks GW, Schlegel HB, et al Gaussian 09 Revision E.01
17. Werner H-J, Knowles PJ, Knizia G et al (2012) Molpro: a general-purpose quantum chemistry
program package. WIREs Comput Mol Sci 2:242–253
18. Albernaz AF, Barreto PRP, Aquilanti V et al (2018) The astrochemical observatory: the interaction between helium and the chiral molecule propylene oxide. AIP Conf Proc 2040:020018.
https://doi.org/10.1063/1.5079060
19. Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE III, Hohenstein EG, Bozkaya
U, Sokolov AYu, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR,
Kumar A, Saitow M, Wang X, Pritchard BP, CDS P (2017) An open-source electronic structure
program emphasizing automation, advanced libraries, and interoperability. J Chem Theory
Comput 13:3185–3197
20. Parker TM, Burns LA, Parrish RM, Ryno AGSCD (2014) J Chem Phys 140:094106
21. Jeziorski B, Moszynski RSK (1994) Chem Rev 94:1887
22. Montgomery JAJ, Frisch MJ, Ochterski JW (2000) A complete basis set model chemistry. VII.
Use of the minimum population localization method. J Chem Phys 112:6532
23. Aquilanti V, Cappelletti D, Pirani F (1996) Range and strength of interatomic forces: dispersion
and induction contributions to the bonds of dications and of ionic molecules. Chem Phys
209:299–311
24. Cambi R, Cappelletti D, Liuti G, Pirani F (1991) Generalized correlations in terms of
polarizability for van der Waals interaction potential parameter calculations. J Chem Phys
95:1852
25. Barreto PRP, Palazzetti F, Grossi G et al (2010) Range and strength of intermolecular forces
for van der Waals complexes of the type H 2 X n -Rg, with X = O, S and n = 1, 2. Int J Quantum
Chem 110:777–786. https://doi.org/10.1002/qua.22127
26. Pirani F, Maciel GS, Cappelletti D, Aquilanti V (2006) Experimental benchmarks and phenomenology of interatomic forces: open-shell and electronic anisotropy effects. Int Rev Phys
Chem 25:165–199
27. Lombardi A, Faginas-Lago N, Grossi G et al (2016) Collisional energy exchange in CO 2 –N 2
gaseous mixtures. Lect Notes Comput Sci (including Subser Lect Notes Artif Intell Lect Notes
Bioinform) 9786:246–257. https://doi.org/10.1007/978-3-319-42085-1_19
28. Lombardi A, Palazzetti F (2008) A comparison of interatomic potentials for rare gas nanoaggregates. J Mol Struct THEOCHEM 852:22–29. https://doi.org/10.1016/j.theochem.2007.
12.011
29. Albernaz AF, Aquilanti V, Barreto PRP et al (2016) Interactions of hydrogen molecules with
halogen-containing diatomics from ab initio calculations: spherical-harmonics representation
and characterization of the intermolecular potentials. J Phys Chem A 120:5315–5324. https://
doi.org/10.1021/acs.jpca.6b01718
30. Olney TN, Cann NM, Cooper G (1976) Atomic and molecular physics, vol 7: structure data of
free polyatomic molecules
P. R. P. Barreto et al.
12. Aquilanti V, Caglioti C, Casavecchia P et al (2017) The astrochemical observatory: computational and theoretical focus on molecular chirality changing torsions around O–O and S–S
bonds. AIP Conf Proc 1906:030010. https://doi.org/10.1063/1.5012289
13. Barreto PRP, Vilela AFA, Lombardi A et al (2007) The hydrogen peroxide-rare gas systems:
quantum chemical calculations and hyperspherical harmonic representation of the potential
energy surface for atom-floppy molecule interactions. J Phys Chem A 111:12754–12762.
https://doi.org/10.1021/jp076268v
14. Maciel GS, Barreto PRP, Palazzetti F et al (2008) A quantum chemical study of H2S2:
intramolecular torsional mode and intermolecular interactions with rare gases. J Chem Phys
129:164302. https://doi.org/10.1063/1.2994732
15. Barreto PRP, Ribas VW, Palazzetti F (2009) Potential energy surface for the H 2 O-H 2 system.
J Phys Chem A 113:15047–15054. https://doi.org/10.1021/jp9051819
16. Frisch MJ, Trucks GW, Schlegel HB, et al Gaussian 09 Revision E.01
17. Werner H-J, Knowles PJ, Knizia G et al (2012) Molpro: a general-purpose quantum chemistry
program package. WIREs Comput Mol Sci 2:242–253
18. Albernaz AF, Barreto PRP, Aquilanti V et al (2018) The astrochemical observatory: the interaction between helium and the chiral molecule propylene oxide. AIP Conf Proc 2040:020018.
https://doi.org/10.1063/1.5079060
19. Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE III, Hohenstein EG, Bozkaya
U, Sokolov AYu, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR,
Kumar A, Saitow M, Wang X, Pritchard BP, CDS P (2017) An open-source electronic structure
program emphasizing automation, advanced libraries, and interoperability. J Chem Theory
Comput 13:3185–3197
20. Parker TM, Burns LA, Parrish RM, Ryno AGSCD (2014) J Chem Phys 140:094106
21. Jeziorski B, Moszynski RSK (1994) Chem Rev 94:1887
22. Montgomery JAJ, Frisch MJ, Ochterski JW (2000) A complete basis set model chemistry. VII.
Use of the minimum population localization method. J Chem Phys 112:6532
23. Aquilanti V, Cappelletti D, Pirani F (1996) Range and strength of interatomic forces: dispersion
and induction contributions to the bonds of dications and of ionic molecules. Chem Phys
209:299–311
24. Cambi R, Cappelletti D, Liuti G, Pirani F (1991) Generalized correlations in terms of
polarizability for van der Waals interaction potential parameter calculations. J Chem Phys
95:1852
25. Barreto PRP, Palazzetti F, Grossi G et al (2010) Range and strength of intermolecular forces
for van der Waals complexes of the type H 2 X n -Rg, with X = O, S and n = 1, 2. Int J Quantum
Chem 110:777–786. https://doi.org/10.1002/qua.22127
26. Pirani F, Maciel GS, Cappelletti D, Aquilanti V (2006) Experimental benchmarks and phenomenology of interatomic forces: open-shell and electronic anisotropy effects. Int Rev Phys
Chem 25:165–199
27. Lombardi A, Faginas-Lago N, Grossi G et al (2016) Collisional energy exchange in CO 2 –N 2
gaseous mixtures. Lect Notes Comput Sci (including Subser Lect Notes Artif Intell Lect Notes
Bioinform) 9786:246–257. https://doi.org/10.1007/978-3-319-42085-1_19
28. Lombardi A, Palazzetti F (2008) A comparison of interatomic potentials for rare gas nanoaggregates. J Mol Struct THEOCHEM 852:22–29. https://doi.org/10.1016/j.theochem.2007.
12.011
29. Albernaz AF, Aquilanti V, Barreto PRP et al (2016) Interactions of hydrogen molecules with
halogen-containing diatomics from ab initio calculations: spherical-harmonics representation
and characterization of the intermolecular potentials. J Phys Chem A 120:5315–5324. https://
doi.org/10.1021/acs.jpca.6b01718
30. Olney TN, Cann NM, Cooper G (1976) Atomic and molecular physics, vol 7: structure data of
free polyatomic molecules