SCCS− radical: Renner-Teller effect and spin-orbit coupling in the X 2Πu electronic state

Stanka Violeta Jerosimić, Marko Mitić, Milan Milovanović

Abstract


SCCS anion was detected by laser-induced fluorescence spectroscopy in 2003 [Nakajima et al., J. Chem. Phys. 119 (2003) 7805], and its spectrum was analyzed and results presented together with ab initio calculations data. Symmetrical stretching vibrations were assigned in both ground X 2Πu and the first excited A 2Πg electronic states, but no data about spin-orbit splitting and bending vibrational modes were given. In this work, the vibronic levels in the ground electronic state of SCCS anion are calculated by means of the model for the treatment of the Renner-Teller effect in any-atomic linear species developed by M. Perić and coworkers in its variational form [Mitić et al., Chem. Phys. 464 (2016) 55], using the ab initio multi-reference configuration interaction calculations for obtaining potential energy curves in the Born-Oppenheimer approximation. Additionally, the spin-orbit splitting in the ground state is investigated taking into account the interaction with the first excited state, and the energies obtained from combined treatment of vibronic and spin-orbit interactions in the ground state are reported. At the end, based on the present results, several assignments of unidentified bands reported in Nakajima et al. are proposed.


Keywords


Vibronic levels; Four-atomic molecules; 2Πu electronic state; MRCI-F12 calculations

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References


M. Nakajima, Y. Yoneda, Y. Sumiyoshi, T. Nagata, Y. Endo, J. Chem. Phys. 119 (2003) 7805 (https://doi.org/10.1063/1.1608844)

M. Nakajima, Y. Matsuyama, Y. Sumiyoshi, Y. Endo, Chem. Phys. Lett. 410 (2005) 172 (https://doi.org/10.1016/j.cplett.2005.05.058)

T. Maeyama, T. Oikawa, T. Tsumura, N. Mikami, J. Chem. Phys. 108 (1998) 1368 (https://doi.org/10.1063/1.475510)

M. Perić, Mol. Phys. 105 (2007) 59 (https://doi.org/10.1080/00268970601129076)

M. Mitić, R. Ranković, M. Milovanović, S. Jerosimić, M. Perić, Chem. Phys. 464 (2016) 55 (https://doi.org/10.1016/j.chemphys.2015.11.002)

H. Werner, P. Knowles, J. Chem. Phys. 89 (1988) 5803 (https://doi.org/10.1063/1.455556).

K. R. Shamasundar, G. Knizia, H. J. Werner, J. Chem. Phys. 135 (2011) 054101 (https://doi.org/10.1063/1.3609809)

T. Shiozaki, G. Knizia, H. J. Werner, J. Chem. Phys. 134 (2011) 034113 (https://doi.org/10.1063/1.3528720).

H. J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, and others, MOLPRO, version 2012.1, a package of ab initio programs (see http://www.molpro.net)

H. J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, Wiley Interdiscip. Rev. Comput. Mol. Sci. 2 (2012) 242 (https://doi.org/10.1002/wcms.82)

H. Werner, P. Knowles, J. Chem. Phys. 82 (1985) 5053 (https://doi.org/10.1063/1.448627)

K. A. Peterson, T. B. Adler, H. J. Werner, J. Chem. Phys. 128 (2008) 084102 (https://doi.org/10.1063/1.2831537)

P. Knowles, C. Hampel, H. Werner, J. Chem. Phys. 99 (1993) 5219 (https://doi.org/10.1063/1.465990)

D. E. Woon, T. H. Dunning, J. Chem. Phys. 98 (1993) 1358 (https://doi.org/10.1063/1.464303)

A. Berning, M. Schweizer, H. Werner, P. J. Knowles, P. Palmieri, Mol. Phys. 98 (2000) 1823 (https://doi.org/10.1080/00268970009483386)

R. Renner, Zeitschrift Für Phys. 92 (1934) 172 (https://doi.org/10.1007/BF01350054)

M. Perić, S. D. Peyerimhoff, R. J. Buenker, Mol. Phys. 55 (1985) 1129 (https://doi.org/10.1080/00268978500101941)

M. Perić, S. D. Peyerimhoff, J. Chem. Phys. 102 (1995) 3685 (https://doi.org/10.1063/1.468599)

M. Perić, S. Jerosimić, R. Ranković, M. Krmar, J. Radić-Perić, Chem. Phys. 330 (2006) 60 (https://doi.org/10.1016/j.chemphys.2006.07.035)

M. Perić, Chem. Phys. 330 (2006) 73 (https://doi.org/10.1016/j.chemphys.2006.07.036)

M. Perić, H. Thümmel, C. M. Marian, S. D. Peyerimhoff, J. Chem. Phys. 102 (1995) 7142 (https://doi.org/10.1063/1.469108)

M. Perić, B. Ostojić, B. Engels, J. Chem. Phys. 105 (1996) 8569 (https://doi.org/10.1063/1.472641)

M. Perić, B. Ostojić, J. Radić-Perić, Phys. Rep. 290 (1997) 283 (https://doi.org/10.1016/S0370-1573(97)00018-5)

M. Perić, B. Ostojić, B. Schäfer, B. Engels, Chem. Phys. 225 (1997) 63 (https://doi.org/10.1016/S0301-0104(97)00225-5)

M. Perić, S. D. Peyerimhoff, J. Mol. Spectrosc. 212 (2002) 142 (https://doi.org/10.1006/jmsp.2002.8533)

M. Perić, S. D. Peyerimhoff, J. Mol. Spectrosc. 212 (2002) 153 (https://doi.org/10.1006/jmsp.2002.8534)

M. Perić, S. D. Peyerimhoff, Renner‐Teller Effect and Spin‐Orbit Coupling in Triatomic and Tetraatomic Molecules, in The Role of Degenerate States in Chemistry, I. Prigogine, S. A. Rice, M. Baer and G. D. Billing, Ed(s), John Wiley & Sons, Inc., New York, 2002, p. 583 (https://doi.org/10.1002/0471433462.ch11)

M. Perić, Lj. Stevanović, Int. J. Quantum Chem. 92 (2003) 276 (https://doi.org/10.1002/qua.10484)

M. Perić, S. Jerosimić, M. Mitić, M. Milovanović, R. Ranković, J. Chem. Phys. 142 (2015) 174306 (https://doi.org/10.1063/1.4919285)

M. Mitić, M. Milovanović, R. Ranković, S. Jerosimić, M. Perić, Mol. Phys. 116 (2018) 2671 (https://doi.org/10.1063/1.4919285)

M. Perić, M. Petković, S. Jerosimić, Chem. Phys. 343 (2008) 141 (https://doi.org/10.1016/j.chemphys.2007.07.028)

M. Perić, R. Ranković, S. Jerosimić, Chem. Phys. 344 (2008) 35 (https://doi.org/10.1016/j.chemphys.2007.11.010)

M. Mitić, M. Milovanović, R. Ranković, S. Jerosimić, M. Perić J. Serbian Chem. Soc. 83 (2018) 439 (https://doi.org/10.2298/JSC171129001M)

B. C. Lanczos, J. Res. Natl. Bur. Stand. 45 (1950) 255 (https://archive.org/details/jresv45n4p255)

R. A. L. Cullum, J. K. & Willoughby, Algorithms for Large Symmetric Eigenvalue Computations Vols. I and II, Birkhäuser Boston, 198 (https://doi.org/10.1007/978-1-4684-9178-4)

D. A. Hostutler, S.-G. He, D. J. Clouthier, J. Chem. Phys. 121 (2004) 5801 (https://doi.org/10.1063/1.1786924)




DOI: https://doi.org/10.2298/JSC190401033J

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