Astronomy and Astrophysics – Astronomy
Scientific paper
Dec 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009apjs..185..273w&link_type=abstract
The Astrophysical Journal Supplement, Volume 185, Issue 2, pp. 273-288 (2009).
Astronomy and Astrophysics
Astronomy
9
Astrochemistry, Ism: Molecules
Scientific paper
In order to make new predictions for chemical rate coefficients for ion-molecule reactions, quantum chemical calculations were performed for about 200 neutral molecules with up to 12 atoms that are known or postulated to be present in interstellar or circumstellar sources. After optimizing equilibrium structures, dipole moment and dipole polarizability components were computed using the finite field approach. Properties were computed at the RCCSD(T) level with basis sets as large as aug-cc-pVTZ, depending upon the size of the molecule. Comparisons are made to existing experimental data, which are quite limited in the case of dipole polarizabilities.
Herbst Eric
Woon David E.
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