Next Article in Journal
A Model of Interaction between Nicotinamide Adenine Dinucleotide Phosphate (NADPH) Oxidase and Apocynin Analogues by Docking Method
Previous Article in Journal
The Voltage-Dependent Anion Channel 1 (AtVDAC1) Negatively Regulates Plant Cold Responses during Germination and Seedling Development in Arabidopsis and Interacts with Calcium Sensor CBL1
Previous Article in Special Issue
Electronic Structure and Phase Transition in Ferroelectic Sn2P2S6 Crystal
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2013, 14(1), 714-806; doi:10.3390/ijms14010714

Molecular Eigensolution Symmetry Analysis and Fine Structure

1
Department of Physics, University of Arkansas, Fayetteville, AR 72701, USA
2
Intel Corporation, Santa Clara, CA 95054, USA
*
Author to whom correspondence should be addressed.
Received: 3 September 2012 / Revised: 26 November 2012 / Accepted: 27 November 2012 / Published: 4 January 2013
(This article belongs to the Special Issue Molecular Symmetry)

Abstract

Spectra of high-symmetry molecules contain fine and superfine level cluster structure related to J-tunneling between hills and valleys on rovibronic energy surfaces (RES). Such graphic visualizations help disentangle multi-level dynamics, selection rules, and state mixing effects including widespread violation of nuclear spin symmetry species. A review of RES analysis compares it to that of potential energy surfaces (PES) used in Born-Oppenheimer approximations. Both take advantage of adiabatic coupling in order to visualize Hamiltonian eigensolutions. RES of symmetric and D2 asymmetric top rank-2-tensor Hamiltonians are compared with Oh spherical top rank-4-tensor fine-structure clusters of 6-fold and 8-fold tunneling multiplets. Then extreme 12-fold and 24-fold multiplets are analyzed by RES plots of higher rank tensor Hamiltonians. Such extreme clustering is rare in fundamental bands but prevalent in hot bands, and analysis of its superfine structure requires more efficient labeling and a more powerful group theory. This is introduced using elementary examples involving two groups of order-6 (C6 and D3~C3v), then applied to families of Oh clusters in SF6 spectra and to extreme clusters.
Keywords: symmetry; molecular dynamics; tunneling; level clusters symmetry; molecular dynamics; tunneling; level clusters
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Harter, W.G.; Mitchell, J.C. Molecular Eigensolution Symmetry Analysis and Fine Structure. Int. J. Mol. Sci. 2013, 14, 714-806.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top