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Title:Calculated Dipole Moments And Dipole Polarizabilities Of Observed And Candidate Astromolecules Containing Silicon And Phosphorus
Author(s):Woon, David E.
Contributor(s):Müller, Holger S.P.
Subject(s):Mini-symposium: Astronomical Molecular Spectroscopy in the Age of ALMA
Abstract:Due to their role in determining the intensities of rotational transitions, accurate dipole moments are an important resource for evaluating the prospects of observing a candidate astromolecule. We have used high level ab initio calculations [mostly RCCSD(T) with aug-cc-pVQZ basis sets] to calculate the equilibrium dipole moments and dipole polarizabilities of nearly 80 compounds with up 6 atoms that contain silicon or phosphorus. To date, 17 observed astromolecules contain these elements, and more detections are likely as experimental data for their rotational transitions becomes available for interpreting observations from ALMA and other telescopes. We will compare the results from RCCSD(T) with other methods, including B3LYP and MP2. We will also describe the basis set dependence of our results, which varies considerably within the set of Si- and P-containing compounds we have studied.
Issue Date:2014-06-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Woon, D.E.; Müller, H.S. CALCULATED DIPOLE MOMENTS AND DIPOLE POLARIZABILITIES OF OBSERVED AND CANDIDATE ASTROMOLECULES CONTAINING SILICON AND PHOSPHORUS. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.FA10
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/50830
DOI:10.15278/isms.2014.FA10
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/
Date Available in IDEALS:2014-09-17
2015-04-14


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