Variational calculation of the vibronic spectrum in the X2Пu electronic state of C6--Reference-Cited by-同舟云学术

Variational calculation of the vibronic spectrum in the X2Пu electronic state of C6-

Published:2018 Issue:4 Volume:83 Page:439-448
ISSN:0352-5139
Container-title:Journal of the Serbian Chemical Society
language:en
Short-container-title:JSCS

Author:

Mitic Marko¹^ORCID,Milovanovic Milan¹,Rankovic Radomir¹,Jerosimic Stanka¹^ORCID,Peric Miljenko²^ORCID

Affiliation:

1. Faculty of Physical Chemistry, Belgrade

2. Faculty of Physical Chemistry, Belgrade + Serbian Academy of Sciences and Arts, 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 the description of small-amplitude bending vibrations in ? electronic states of arbitrary spin multiplicity was employed. The computer program developed within the framework of the present study was tested on the example of the X 2?u state of C6 ?. The results are compared with those generated in corresponding perturbative calculations.

Funder

Ministry of Education, Science and Technological Development of the Republic of Serbia

Publisher

National Library of Serbia

Subject

General Chemistry

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Ab initio investigation of dicyanoacetylene cation in the ground electronic state: Vibronic coupling and photoionization selection rules;Journal of Molecular Spectroscopy;2020-07

2. SCCS−radical: Renner-Teller effect and spin-orbit coupling in the X 2Πu electronic state;Journal of the Serbian Chemical Society;2019