Adam Ahmad Y, Yachmenev Andrey, Yurchenko Sergei N, Jensen Per
Fakultät für Mathematik und Naturwissenschaften, Physikalische und Theoretische Chemie , Bergische Universität Wuppertal , D-42097 Wuppertal , Germany.
Center for Free-Electron Laser Science , Deutsches Elektronen-Synchrotron DESY , Notkestraβe 85 , D-22607 Hamburg , Germany.
J Phys Chem A. 2019 Jun 6;123(22):4755-4763. doi: 10.1021/acs.jpca.9b02919. Epub 2019 May 28.
We present the first variational calculation of a hot-temperature ab initio line list for the CH radical. It is based on a high-level ab initio potential energy surface and dipole moment surface of CH in the ground electronic state. The ro-vibrational energy levels and Einstein A coefficients were calculated using the general-molecule variational approach implemented in the computer program TROVE. Vibrational energies and vibrational intensities are found to be in very good agreement with the available experimental data. The line list comprises 9 127 123 ro-vibrational states ( J ≤ 40) and 2 058 655 166 transitions, covering the wavenumber range up to 10 000 cm and should be suitable for temperatures up to T = 1500 K.
我们给出了CH自由基高温从头算谱线列表的首次变分计算。它基于基态CH的高水平从头算势能面和偶极矩面。使用计算机程序TROVE中实现的通用分子变分方法计算了转动-振动能级和爱因斯坦A系数。发现振动能量和振动强度与现有实验数据非常吻合。该谱线列表包含9127123个转动-振动态（J≤40）和2058655166个跃迁，覆盖波数范围高达10000cm，并且应该适用于高达T = 1500K的温度。
