Calculated Dipole Moments And Dipole Polarizabilities Of Observed And Candidate Astromolecules Containing Silicon And Phosphorus

Woon, David E.

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https://hdl.handle.net/2142/50830 Copy

Description

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.

Issue Date

2014-06-20

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50830

DOI

https://doi.org/10.15278/isms.2014.FA10

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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