David E. Woon and Eric Herbst 2009 ApJS 185 273 doi:10.1088/0067-0049/185/2/273
David E. Woon1 and Eric Herbst2
Show affiliationsIn 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.
Issue 2 (2009 December)
Received 2009 September 11, accepted for publication 2009 October 13
Published 2009 November 10
David E. Woon and Eric Herbst 2009 ApJS 185 273