References
- L.S.S. Nunes, T.M. Tavares, J. Dippel and W. Jaeschke, J. Atmos. Chem. 50, 79–100 (2005). doi: 10.1007/s10874-005-3123-0
- T.S. Bates, B.K. Lamb, A. Guenther, J. Dignon and R.E. Stoiber, J. Atmos. Chem. 14, 315–337 (1992). doi: 10.1007/BF00115242
- R.P. Wayne, Chemistry of Atmospheres. An Introduction to the Chemistry of the Atmospheres of Earth, the Planets, and Their Satellites, 3rd ed. (Clarendon Press–Oxford University Press, Oxford/New York, 1985).
- D. Niedek, J.P. Wagner and P.R. Schreiner, J. Anal. Appl. Pyrolysis 124, 439–445 (2017). doi: 10.1016/j.jaap.2017.02.024
- M. Kumar and J.S. Francisco, Chem. Eur. J. 22, 4359–4363 (2016). doi: 10.1002/chem.201504953
- S. Lyashchuk, Russ. J. Org. Chem. 37, 202–206 (2001). doi: 10.1023/A:1012366626486
- G. Opitz, Angew. Chem. Int. Ed. Engl. 6, 107–123 (1967). doi: 10.1002/anie.196701071
- J.P. Snyder, J. Org. Chem. 38, 3965–3967 (1973). doi: 10.1021/jo00962a039
- M. Manoharan and P. Venuvanalingam, Int. J. Quantum Chem. 66, 309–322 (1998). doi: 10.1002/(SICI)1097-461X(1998)66:4<309::AID-QUA7>3.0.CO;2-Z
- M. Manoharan and P. Venuvanalingam, J. Phys. Org. Chem. 10 (10), 768–776 (1997). doi: 10.1002/(SICI)1099-1395(199710)10:10<768::AID-POC938>3.0.CO;2-6
- X. Li, L. Meng, Z. Sun and S. Zheng, J. Mol. Struct.: THEOCHEM 870, 53–60 (2008). doi: 10.1016/j.theochem.2008.09.004
- Z. Salta and A.M. Kosmas, Int. J. Quantum Chem. 114, 1430–1437 (2014). doi: 10.1002/qua.24700
- I.E. Gordon, L.S. Rothman, C. Hill, R.V. Kochanov, Y. Tan, P.F. Bernath, M. Birk, V. Boudon, A. Campargue, K.V. Chance, B.J. Drouin, J.-M. Flaud, R.R. Gamache, J.T. Hodges, D. Jacquemart, V.I. Perevalov, A. Perrin, K.P. Shine, M.-A.H. Smith, J. Tennyson, G.C. Toon, H. Tran, V.G. Tyuterev, A. Barbe, A.G. Császár, V.M. Devi, T. Furtenbacher, J.J. Harrison, J.-M. Hartmann, A. Jolly, T.J. Johnson, T. Karman, I. Kleiner, A.A. Kyuberis, J. Loos, O.M. Lyulin, S.T. Massie, S.N. Mikhailenko, N. Moazzen-Ahmadi, H.S.P. Müller, O.V. Naumenko, A.V. Nikitin, O.L. Polyansky, M. Rey, M. Rotger, S.W. Sharpe, K. Sung, E. Starikova, S.A. Tashkun, J. V. Auwera, G. Wagner, J. Wilzewski, P. Wcisło, S. Yu and E.J. Zak, J. Quant. Spectrosc. Radiat. Transf. 203, 3–69 (2017). doi: 10.1016/j.jqsrt.2017.06.038
- L. Bizzocchi, F. Tamassia, J. Laas, B.M. Giuliano, C. Degli Esposti, L. Dore, M. Melosso, E. Canè, A.P. Charmet, H.S.P. Müller, H. Spahn, A. Belloche, P. Caselli, K.M. Menten and R.T. Garrod, Astrophys. J. Suppl. Ser. 233, 11 (2017). doi: 10.3847/1538-4365/aa9571
- A. Melli, M. Melosso, N. Tasinato, G. Bosi, L. Spada, J. Bloino, M. Mendolicchio, L. Dore, V. Barone and C. Puzzarini, Astrophys. J. 855, 123 (2018). doi: 10.3847/1538-4357/aaa899
- M. Melosso, L. Dore, J. Gauss, and C. Puzzarini, J. Mol. Spectrosc. 370, 111291 (2020). doi: 10.1016/j.jms.2020.111291
- C. Puzzarini, J. Bloino, N. Tasinato and V. Barone, Chem. Rev. 119, 8131–8191 (2019). doi: 10.1021/acs.chemrev.9b00007
- S. Grimme, J. Phys. Chem. 124, 034108 (2006). doi: 10.1063/1.2148954
- S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys. 132, 154104 (2010). doi: 10.1063/1.3382344
- S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32, 1456–1465 (2011). doi: 10.1002/jcc.21759
- I. Shavitt and R.J. Bartlett, Many-Body Methods in Chemistry and Physics, 1st ed. (Cambridge University Press, Cambrige, 2009).
- K. Raghavachari, G.W. Trucks, J.A. Pople and M. Head-Gordon, Chem. Phys. Lett. 157, 479–483 (1989). doi: 10.1016/S0009-2614(89)87395-6
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A.V. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J.A. Montgomery, Jr., J.E. Peralta, F. Ogliaro, M.J. Bearpark, J.J. Heyd, E.N. Brothers, K.N. Kudin, V.N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A.P. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman and D.J. Fox, Gaussian 16 Revision A.03 (Gaussian Inc., Wallingford, CT, 2016).
- J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay, CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jusélius, T. Kirsch, K. Klein, W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. Mück, D.P. O'Neill, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. Vázquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Almlöf and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. Jørgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van Wüllen. For the current version, see <http://www.cfour.de>.
- E. Papajak, H.R. Leverentz, J. Zheng and D.G. Truhlar, J. Chem. Theory Comput. 5, 1197–1202 (2009). doi: 10.1021/ct800575z
- T. Fornaro, M. Biczysko, J. Bloino and V. Barone, Phys. Chem. Chem. Phys. 18, 8479–8490 (2016). doi: 10.1039/C5CP07386C
- M. Heckert, M. Kállay and J. Gauss, Mol. Phys. 103, 2109–2115 (2005). doi: 10.1080/00268970500083416
- S. Alessandrini, J. Gauss and C. Puzzarini, J. Chem. Theory Comput. 14, 5360–5371 (2018). doi: 10.1021/acs.jctc.8b00695
- D. Feller, J. Phys. Chem. 98, 7059–7071 (1993). doi: 10.1063/1.464749
- T. Helgaker, W. Klopper, H. Koch and J. Noga, J. Phys. Chem. 106, 9639 (1997). doi: 10.1063/1.473863
- T.H. Dunning, Jr., J. Chem. Phys. 90, 1007–1023 (1989). doi: 10.1063/1.456153
- D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 98, 1358–1371 (1993). doi: 10.1063/1.464303
- T.H. Dunning, K.A. Peterson and A.K. Wilson, J. Chem. Phys. 114, 9244–9253 (2001). doi: 10.1063/1.1367373
- K.A. Peterson and T.H. Dunning, Jr., J. Chem. Phys. 117, 10548–10560 (2002). doi: 10.1063/1.1520138
- C. Puzzarini, J.F. Stanton and J. Gauss, Int. Rev. Phys. Chem. 29, 273–367 (2010). doi: 10.1080/01442351003643401
- I.M. Mills, in Molecular Spectroscopy: Modern Research (Academic Press, New York, 1972), Vol. 1, p. 115.
- H.W. Kroto, Molecular Rotation Spectra (Dover, New York, 1992).
- V. Barone, J. Chem. Phys. 122, 014108 (2005).
- M. Piccardo, J. Bloino and V. Barone, Int. J. Quantum Chem. 115, 948–982 (2015). doi: 10.1002/qua.24931
- M. Biczysko, P. Panek, G. Scalmani, J. Bloino and V. Barone, J. Chem. Theory Comput. 6, 2115–2125 (2010). doi: 10.1021/ct100212p
- E. Penocchio, M. Piccardo and V. Barone, J. Chem. Theory Comput. 11, 4689–4707 (2015). doi: 10.1021/acs.jctc.5b00622
- C. Puzzarini and V. Barone, Acc. Chem. Res. 51, 548–556 (2018). doi: 10.1021/acs.accounts.7b00603
- R. Boussessi, N. Tasinato, A.P. Charmet, P. Stoppa, and V. Barone, Mol. Phys., 1–15 (2020). doi:10.1080/00268976.2020.1734678.
- W. Gordy and R.L. Cook, Microwave Molecular Spectra, 3rd ed. (Wiley, New York, 1984).
- M.R. Aliev and J.K.G. Watson, Higher Orther Effects in the Vibration-Rotation Spectra of Semirigid Molecules (Academic Press, Orlando, 1985), Vol. 3, pp. 1–67.
- H.M. Pickett, J. Mol. Spectrosc. 148, 371–377 (1991). doi: 10.1016/0022-2852(91)90393-O
- D. Licari, N. Tasinato, L. Spada, C. Puzzarini and V. Barone, J. Chem. Theory Comput. 13, 4382–4396 (2017). doi: 10.1021/acs.jctc.7b00533
- M.S. Schuurman, W.D. Allen, P. von Ragué Schleyer and H.F. Schaefer III, J. Chem. Phys. 122, 104302 (2005). doi: 10.1063/1.1853377
- M. Melosso, A. Melli, L. Spada, Y. Zheng, J. Chen, M. Li, T. Lu, G. Feng, Q. Gou, L. Dore, V. Barone and C. Puzzarini, J. Phys. Chem. A 124, 1372–1381 (2020). doi: 10.1021/acs.jpca.9b11767
- E. Penocchio, M. Mendolicchio, N. Tasinato and V. Barone, Can. J. Chem. 94, 1065–1076 (2016). doi: 10.1139/cjc-2016-0282
- S. Alessandrini and C. Puzzarini, J. Phys. Chem. A 120, 5257–5263 (2016). doi: 10.1021/acs.jpca.6b01130