University of Illinois Urbana-Champaign

Ab initio calculation of the infrared spectrum for XeF6 molecule

Cheng, Lan

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2670.pdf
979890.pptx

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https://hdl.handle.net/2142/97026

Description

Title
Ab initio calculation of the infrared spectrum for XeF6 molecule
Author(s)
Cheng, Lan
Issue Date
2017-06-23
Keyword(s)
Vibrational structure/frequencies
Date of Ingest
  • 2017-07-27T20:15:33Z
  • 2018-01-29T23:06:06Z
Abstract
Scalar relativistic coupled cluster calculations are presented for the infrared spectrum of the xenon hexafluoride (XeF6) molecule in its Oh and C3v structures. Anharmonic contributions to vibrational frequencies and infrared intensities of the C3v structure are taken into account using second order vibrational perturbation theory (VPT2). The effect due to Fermi resonances in the VPT2 calculations is analyzed. A transition state linking the C3v and Oh structures has also been located in the potential energy surface. The fluxional character of the molecule is discussed.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/97026
DOI
https://doi.org/10.15278/isms.2017.FC03
Copyright and License Information
Copyright 2017 Lan Cheng

Owning Collections

Abstracts & Presentations - 2017 International Symposium on Molecular Spectroscopy PRIMARY