کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5373199 | 1504204 | 2015 | 8 صفحه PDF | دانلود رایگان |

• Computational studies of simultaneous vibrational quenching of CO and H2 are presented.
• The coupled-states approximation is tested against the close-coupling formulation.
• Five-dimensional dynamics are tested against full six-dimensional dynamics.
• Vibrational quenching of CO dominates over H2 at high energies with the reverse at low energies.
• Simultaneous vibrational quenching is less probable than single molecule vibrational quenching.
Vibrational quenching of CO and H2 is studied quantum mechanically for collisions where both molecules are vibrationally excited. A five-dimensional (5D) coupled states (CS) approximation is used to formulate the dynamics. The approximation is tested against six-dimensional (6D) results for CO + H2 with single vibrational excitation using both the CS approximation and the full close-coupling (CC) method. The 5D approximation is shown to provide a practical and reliable numerical approach for obtaining state-to-state cross sections in the computationally challenging case of mutual rovibrational de-excitation. State-resolved and partially-summed cross sections are presented for this astrophysically important collision system over a wide range of energies, and prospects for developing a database of rovibrational quenching rate coefficients are discussed.
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Journal: Chemical Physics - Volume 462, 25 November 2015, Pages 71–78