Ben Khalifa M, Quintas-Sánchez E, Dawes R, Hammami K, Wiesenfeld L
Laboratoire Aimé-Cotton, CNRS and Université Paris-Saclay, Orsay, France.
Missouri University of Science and Technology, Rolla, MO 65409-0010, USA.
Phys Chem Chem Phys. 2020 Aug 18;22(31):17494-17502. doi: 10.1039/d0cp02985h.
Among all the molecular species found in the interstellar medium, molecules with threefold symmetry axes play a special role, as their rotational spectroscopy allows them to act as practical gas thermometers. Methyl-cyanide (CH3CN) is the second most abundant of those (after ammonia). We compute in this paper the collisional dynamics of methyl-cyanide in collision with helium, for both the A- and the E-symmetries of CH3CN. The potential energy surface is determined using the CCSD(T)-F12b formalism and fit with convenient analytic functions. We compute the rotationally inelastic cross sections for all levels up to 510 cm-1 of collision energy, employing at low energy exact Coupled Channels methods, and at higher energies, approximate Coupled States methods. For temperatures from 7 K up to 300 K, rates of quenching are computed and most are found to differ from those reported earlier (up to a factor of a thousand), calling for a possible reexamination of the temperatures assigned to low density gasses.
在星际介质中发现的所有分子种类中,具有三重对称轴的分子起着特殊作用,因为它们的转动光谱使其能够充当实用的气体温度计。甲基氰(CH₃CN)是这些分子中含量第二丰富的(仅次于氨)。在本文中,我们针对CH₃CN的A对称和E对称情况,计算了甲基氰与氦碰撞时的碰撞动力学。使用CCSD(T)-F12b形式确定势能面,并拟合方便的解析函数。我们计算了碰撞能量高达510 cm⁻¹的所有能级的转动非弹性截面,在低能量时采用精确的耦合通道方法,在较高能量时采用近似的耦合态方法。对于7 K到300 K的温度,计算了猝灭速率,发现大多数与先前报道的不同(相差高达一千倍),这可能需要重新审视分配给低密度气体的温度。