Variational calculation of the vibronic spectrum in the X 2Πu electronic state of C6–

Marko Mitić, Milan Milovanović, Radomir Ranković, Stanka Jerosimić, Miljenko Perić

Abstract


A variational approach for ab initio handling of the Renner–Teller effect in six-atomic molecules with linear equilibrium geometry is elaborated. A very simple model Hamiltonian suitable for description of small-amplitude bending vibrations in Π electronic states of arbitrary spin multiplicity is employed. The computer program developed in the framework of the present study is tested on the example of the X 2Πu state of C6. The results are compared with those generated in the corresponding perturbative calculations.

Keywords


Renner–Teller effect; ab initio calculations; variational approach; C6–

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References


R. Renner, Z. Phys. 92, (1934) 172.

A.N. Petelin, A.A. Kiselev, Int. J. Quantum Chem. 6 (1972) 701.

M. Perić, S. D. Peyerimhoff, R. J. Buenker, Mol. Phys. 55 (1985) 1129.

M. Perić, S. D. Peyerimhoff, J. Chem. Phys. 102 (1995) 3685.

M. Perić, H. Thümmel, C. M. Marian, S. D. Peyerimhoff, J. Chem. Phys. 102 (1995) 7142.

M. Perić, B. Ostojić, B. Engels, J. Chem. Phys. 105 (1996) 8569.

M. Perić, B. Ostojić, J. Radić-Perić, Phys. Rep. 290 (1997) 283.

M. Perić, S.D. Peyerimhoff, J. Mol. Spectrosc. 212 (2002) 142; (2002) 153.

M. Perić, Lj. Stevanović, Int. J. Quantum Chem. 9 (2003) 276.

M. Perić, S. Jerosimić, R. Ranković, M. Krmar, J. Radić-Perić, Chem. Phys. 33 (2006) 60.

M. Perić, Chem. Phys. 330 (2006) 73.

M. Perić and S.D. Peyerimhoff, in The Role of Degenerate States in Chemistry: A Special Volume of Advances in Chemical Physics, Vol. 124, edited by M. Baer and G. D. Billing (John Wiley & Sons, Inc. New Jersey, 1996) p. 583.

M. Perić, S. Jerosimić, M. Mitić, M. Milovanović, R. Ranković, J. Chem. Phys. 142 (2015) 174306.

M. Perić, M. Petković, S. Jerosimić, Chem. Phys. 343 (2008) 141.

M. Perić, R. Ranković, S. Jerosimić, Chem. Phys. 344 (2008) 35.

R. Ranković, S. Jerosimić, M. Perić, J. Chem. Phys. 128 (2008) 154302.

M. Perić, Mol. Phys. 105 (2007) 59.

M. Mitić, R. Ranković, M. Milovanović, S. Jerosimić, M. Perić, Chem. Phys. 464 (2016) 55.

H. A. Jahn, E. Teller, Proc Roy. Soc (London) A161 (1937) 200.

Gaussian 03, Revision B.02, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian, Inc., Pittsburgh PA, 2003.

C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785; A.D. Becke, J. Chem. Phys. 98 (1933) 5648.

H.-J. Werner, P.J. Knowles, R. Lindh, F.R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A.W. Lloyd, C.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, MOLPRO, Version 2006.1, A Package of Ab initio Programs, see http://www.molpro.net.




DOI: http://dx.doi.org/10.2298/JSC171129001M

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