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

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Published: Apr 30, 2018
DOI: https://doi.org/10.2298/JSC171129001M
Keywords:
Renner–Teller effect ab initio calculations variational approach C6–

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Marko Mitić
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P. O. Box 47, PAK 105305, 11158 Belgrade
http://orcid.org/0000-0002-0378-7350
Milan Milovanović
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P. O. Box 47, PAK 105305, 11158 Belgrade
http://orcid.org/0000-0001-6409-4534
Radomir Ranković
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P. O. Box 47, PAK 105305, 11158 Belgrade
Stanka Jerosimić
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P. O. Box 47, PAK 105305, 11158 Belgrade
http://orcid.org/0000-0001-5873-0477
Miljenko Perić
1Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P. O. Box 47, PAK 105305, 11158 Belgrade, and Serbian Academy of Sciences and Arts, Knez Mihailova 35, 11158 Belgrade

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.

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How to Cite
[1]
M. Mitić, M. Milovanović, R. Ranković, S. Jerosimić, and M. Perić, “Variational calculation of the vibronic spectrum in the X 2Πu electronic state of C6–”, J. Serb. Chem. Soc., vol. 83, no. 4, pp. 439–448, Apr. 2018.
Issue
Vol. 83 No. 4 (2018)
Section
Theoretical Chemistry

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Author Biographies

Marko Mitić, Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P. O. Box 47, PAK 105305, 11158 Belgrade

Faculty of Physical Chemistry, University of Belgrade

Teaching Assitnat and PhD student

Milan Milovanović, Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P. O. Box 47, PAK 105305, 11158 Belgrade

Faculty of Physical Chemistry, University of Belgrade

Teaching Assistant

Radomir Ranković, Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P. O. Box 47, PAK 105305, 11158 Belgrade

Faculty of Physical Chemistry, University of Belgrade

Assistant Professor

Stanka Jerosimić, Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P. O. Box 47, PAK 105305, 11158 Belgrade

Faculty of Physical Chemistry, University of Belgrade

Associate Professor

Miljenko Perić, 1Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12, P. O. Box 47, PAK 105305, 11158 Belgrade, and Serbian Academy of Sciences and Arts, Knez Mihailova 35, 11158 Belgrade

Professor Emeritus

Full member of the Serbian Academy of Sciences and Arts

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