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O3+与H2碰撞中非解离电荷转移过程的全量子计算

吴 勇 刘 玲 王建国

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O3+与H2碰撞中非解离电荷转移过程的全量子计算

吴 勇, 刘 玲, 王建国

Quantum-mechanical calculations of vibrationally resolved cross sections for non-dissociative charge transfer of O3+ with H2

Wu Yong, Liu Ling, Wang Jian-Guo
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  • 应用全量子的分子轨道强耦合方法,研究了基态的O3+(2s22p 2P)与氢分子碰撞的非解离电荷转移过程,计算了不同方位角(25°,45°,89°),能量分别为100,500,1000和5000eV/u时的单电子俘获的振动分辨的态选择截面及相应的微分截面.分子轨道强耦合计算中采用了自旋耦合价带理论计算的三原子分子势能面和径向耦合矩阵元.对氢分子的自身转动,采用无限阶的冲量近似方法;对体系的电子运动同H2或H+<
    Charge transfer due to collisions of ground state O3+(2s22p 2P) ions with molecular hydrogen is investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) method,and electronic and vibrational state-selective cross sections along with the corresponding differential cross sections are calculated for projectile energies of 100,500,1000 and 5000eV/u at the orientation angles of 25°,45° and 89°. The adiabatic potentials and radial coupling matrix elements utilized in the QMOCC calculations were obtained with the spin-coupled valence-bond approach. The infinite order sudden approximation (IOSA) and the vibrational sudden approximation (VSA) are utilized to deal with the rotation of H2 and the coupling between the electron and the vibration of H2. It is found that the distribution of vibrationally resolved cross sections with the vibrational quantum number v′ of H+2(v′) varies with the increment of the projectile energy; and the electronic and vibrational state-selective differential cross sections show similar behaviors: there is a highest platform within a very small scattering angle,beyond which the differential cross sections decrease as the scattering angle increases and lots of oscillating structures appear,where the scattering angle of the first structure decreases as E-1/2p with the increment of the projectile energy Ep; and the structure and amplitude of the differential cross sections are sensitive to the orientation of molecule H2,which provides a possibility to identify the orientations of molecule H2 by the vibrational state-selective differential scattering processes.
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出版历程
  • 收稿日期:  2007-03-20
  • 修回日期:  2007-04-17
  • 刊出日期:  2008-01-05

O3+与H2碰撞中非解离电荷转移过程的全量子计算

  • 1. (1)北京应用物理与计算数学研究所计算物理实验室,北京 100088; (2)北京应用物理与计算数学研究所计算物理实验室,北京 100088;中国科学院近代物理研究所,兰州 730000

摘要: 应用全量子的分子轨道强耦合方法,研究了基态的O3+(2s22p 2P)与氢分子碰撞的非解离电荷转移过程,计算了不同方位角(25°,45°,89°),能量分别为100,500,1000和5000eV/u时的单电子俘获的振动分辨的态选择截面及相应的微分截面.分子轨道强耦合计算中采用了自旋耦合价带理论计算的三原子分子势能面和径向耦合矩阵元.对氢分子的自身转动,采用无限阶的冲量近似方法;对体系的电子运动同H2或H+<

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