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论文类型：期刊论文

发表时间：2009-07-01

发表刊物：MOLECULAR PHYSICS

收录刊物：SCIE、EI

卷号：107

期号：23-24

页面范围：2579-2585

ISSN号：0026-8976

关键字：ab initio; electronic structure; quantum chemistry; computational chemistry

摘要：Theoretical studies of the stereodynamics for the chemical reaction H + LiH+(v = 0, j = 0) Li++ H2 were conducted using the quasi-classical trajectory (QCT) method on the three-dimensional potential energy surface [J. Chem. Phys. 119, 11241 (2003)] at three collision energies (0.01, 0.05 and 0.1 eV). The calculated DCS results indicate that the products tend to both extreme forward and backward scattering. Because the potential well lying in the product valley is a weak van der Waals well, the forward-backward scattering is asymmetric. The calculated P(r) shows that the rotational angular momentum polarization of the product molecule is quite strong and insensitive to increasing collision energy. For the title reaction, it is not a deep well but a shallow Van der Waals well about 0.286 eV below the Li++ H2 asymptote on the PES. Hence, the reaction mainly behaves as an exoergic reaction rather than an insertion mechanism. The distributions of [image omitted] indicate that j' is not only aligned, but also oriented preferentially along the positive direction of the y-axis. The [image omitted] distributions indicate that the product molecules are preferentially polarized perpendicular to the scattering plane and that the reaction is dominated by an in-plane mechanism.