O3+与H2碰撞中非解离电荷转移过程的全量子计算

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^{+<关键词：非解离电荷转移过程全量子的分子轨道强耦合方法无限阶冲量近似振动冲量近似国家自然科学基金(批准号：1060401110574020)和国家高技术研究发展计划(863)惯性约束聚变领域资助的课题.}

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

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^-1/2_p with the increment of the projectile energy E_p; 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.