Faure Alexandre, Lique François, Remijan Anthony J
Université Grenoble Alpes, CNRS, IPAG , 38000 Grenoble , France.
LOMC-UMR 6294, Normandie Université, Université du Havre and CNRS, 25 rue Philippe Lebon , BP 1123-76 063 Le Havre cedex , France.
J Phys Chem Lett. 2018 Jun 21;9(12):3199-3204. doi: 10.1021/acs.jpclett.8b01431. Epub 2018 Jun 1.
The inelastic cross sections and rate coefficients for the rotational excitation of methanimine (CHNH) by cold H have been determined quantum mechanically based on a new highly correlated five-dimensional potential energy surface. This surface was fitted to more than 60 000 ab initio points with a root-mean-square error of ∼1-2 cm in the region of the potential well whose depth is -374.0 cm. The rotationally inelastic rate coefficients have been combined with spectroscopic data to generate the nonequilibrium spectrum of CHNH toward the interstellar molecular cloud Sgr B2(N). The transition 1 → 1 at 5.29 GHz is found to be inverted, and the predicted weak maser emission spectrum is in excellent agreement with new observations performed with the 100 m Green Bank Telescope.
基于一个新的高度相关的五维势能面,通过量子力学方法确定了冷氢原子(H)对亚氨基甲烷(CHNH)转动激发的非弹性截面和速率系数。该势能面在势阱区域拟合了超过60000个从头算点,在深度为-374.0 cm的势阱区域,其均方根误差约为1 - 2 cm。转动非弹性速率系数与光谱数据相结合,生成了朝向星际分子云人马座B2(N)的CHNH非平衡光谱。发现在5.29 GHz处的1→1跃迁是反转的,预测的弱脉泽发射光谱与使用100米格林班克望远镜进行的新观测结果非常吻合。