Rotationally inelastic scattering of NH3 with H2: Molecular‐beam experiments and quantum calculations
Rotationally inelastic scattering of NH3 with H2: Molecular‐beam experiments and quantum calculations
复制标题
NH3 与 H2 的旋转非弹性散射：分子束实验和量子计算
DOI：
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发表时间：
1990
期刊：
影响因子：
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通讯作者：
G. Diercksen
中科院分区：
文献类型：
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作者：
G. Ebel;R. Krohne;H. Meyer;U. Buck;R. Schinke;T. Seelemann;P. Andresen;J. Schleipen;J. J. Meulen;G. Diercksen
在交叉分子束实验中，测量了三种类型的截面：在E=95.9和111.3 meV下oD 2-NH3的具有良好分辨衍射振荡的总微分截面，在E=118.3 meV下ND 3-oD 2的微分能量损失谱，其覆盖了质心（c.m.）角范围从85°到170°，并通过飞行时间（TOF）分析获得，和状态到状态的积分截面oNH 3-H2和pNH 3-H2在E=75 meV的许多最终旋转状态，通过共振增强多光子电离检测。这些数据主要对势能面的各向异性敏感，通过耦合态近似下的量子计算可以很好地再现。该势通过将大基组自洽场（SCF）计算与阻尼长程色散系数相结合来构造。阻尼函数的两个自由参数被拟合到一组受限的构型相互作用（CI）计算中。
In crossed molecular‐beam experiments, three type of cross sections have been measured: Total differential cross sections with well‐resolved diffraction oscillations for oD2–NH3 at E=95.9 and 111.3 meV, differential energy‐loss spectra for ND3–oD2 at E=118.3 meV which cover the center‐of‐mass (c.m.) angular range from 85° to 170° and are obtained by time‐of‐flight (TOF) analysis, and state‐to‐state integral cross sections for oNH3–H2 and pNH3–H2 at E=75 meV for many final rotational states which are detected by resonance enhanced multiphoton ionization. These data which are mainly sensitive to the anisotropy of the potential energy surface are well reproduced by quantum calculations in the coupled‐states approximation. The potential is constructed by combining large basis‐set self‐consistent‐field (SCF) calculations with damped long‐range dispersion coefficients. The two free parameters of the damping function are fitted to a restricted set of configuration interaction (CI) calculations.