...
首页> 外文期刊>The Journal of Chemical Physics >Low-energy rotational inelastic collisions of H~+ + CO system
【24h】

Low-energy rotational inelastic collisions of H~+ + CO system

机译:

获取原文
获取原文并翻译 | 示例
           

摘要

The quantum mechanical state-to-state rotational excitation cross sections have been computed using the ab initio ground electronic state potential energy surface of the system M. Mladenovic and S. Schmatz, J. Chem. Phys. 109, 4456 (1998) computed at coupled-cluster single and double and triple perturbative excitations method using correlation-consistent polarized valence quadruple zeta basis set where the asymptotic potential have been computed using the dipole moment, quadrupole moment, and the molecular polarizability components and fitted to this interaction potential. The anisotropy of the surface has been analyzed in terms of the multipolar expansion coefficients for the rigid-rotor surface. The integral cross sections for rotational excitations have been computed by solving close-coupled equations at very low collision energies (5?200 cm~(?1)) and the corresponding rates have been obtained for a range of low temperatures (5?175 K). The j = 0 → j' = 1 rotational excitation cross section (and rate) is found to be the dominant followed by the j = 0→j' = 2 in these collision energies. The close-coupling, coupled-state, and infinite-order sudden approximations coupling calculations have been performed in the energy range of 0.1-1.0 eV using vibrational ground potential. The rotational cross sections have been obtained by performing computationally accurate close-coupling calculations at 0.1 eV using vibrationally averaged potential (v = 1) and compared with the results of vibrational ground potential.

著录项

获取原文

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号