外场驱动下HONO顺反异构化的含时波包研究

Time-dependent wave packet study on trans-cis isomerization of HONO driven by an external field.

作者信息

Richter Falk, Gatti Fabien, Léonard Céline, Le Quéré Frédéric, Meyer Hans-Dieter

机构信息

CTMM, Institut Charles Gerhardt, UMR 5253, CC 014, Université Montpellier II, F-34095 Montpellier Cedex 05, France.

出版信息

J Chem Phys. 2007 Oct 28;127(16):164315. doi: 10.1063/1.2784553.

DOI:10.1063/1.2784553

PMID:17979346

Abstract

The present paper is devoted to a full quantum mechanical study of the cis-->trans isomerization of HONO. In contrast to our previous study [Richter et al., J. Chem. Phys. 120, 6072 (2004)], the dynamics is now performed in the presence of an external time-dependent field in order to be closer to experimental conditions. A six-dimensional dipole surface is computed. Using a previously developed potential energy surface [Richter et al., J. Chem. Phys. 120, 1306 (2004)], all eigenstates up to 4000 cm(-1) are calculated. We simulate the dynamics during and after excitation by an electromagnetic pulse whose parameters are chosen to efficiently trigger the isomerization. Our investigations show that there is a selective isomerization pathway.

摘要

本文致力于对HONO顺式到反式异构化进行全面的量子力学研究。与我们之前的研究[里希特等人，《化学物理杂志》120, 6072 (2004)]不同，现在动力学是在存在外部随时间变化的场的情况下进行的，以便更接近实验条件。计算了一个六维偶极表面。使用先前开发的势能面[里希特等人，《化学物理杂志》120, 1306 (2004)]，计算了高达4000 cm⁻¹的所有本征态。我们模拟了由电磁脉冲激发期间及之后的动力学，该电磁脉冲的参数被选择为能有效触发异构化。我们的研究表明存在一条选择性异构化途径。