Abstract
An accurate 2D ab initio potential energy surface of the He-C3 collisional system is calculated using the supermolecular coupled-cluster method with up to perturbative quadruple excitations, CCSDT(Q). This interaction potential is then incorporated in full close-coupling calculations of rotational excitation/de-excitation cross sections in He + C3 collisions for rotational levels j = 0, 2,..., 10 and collision energies up to 1000 cm -1. Corresponding rate coefficients are reported for temperature between 1 and 100 K. Results are found to be in excellent agreement with available theoretical data that were restricted to the temperature range of 5-15 K. Implications of the computed rate coefficients to astrophysical models of C3 and carbon clusters in interstellar and circumstellar environments are discussed.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 6351-6360 |
| Number of pages | 10 |
| Journal | Journal of Physical Chemistry A |
| Volume | 118 |
| Issue number | 33 |
| DOIs | |
| State | Published - Aug 21 2014 |
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry