Glycine in an Electronically Excited State: Ab Initio Electronic Structure and Dynamical Calculations

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• 作者：Eva Muchová ; Petr Slav&iacute ; //pubs.acs.org/images/entities/ccaron.gif" border="0">ek ; Andrzej L. Sobolewski ; Pavel Hobza
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：June 21, 2007
• 年：2007
• 卷：111
• 期：24
• 页码：5259 - 5269
• 全文大小：297K
• 年卷期：v.111,no.24(June 21, 2007)
• ISSN：1520-5215

文摘

The goal of this study is to explore the photochemical processes following optical excitation of the glycinemolecule into its two low-lying excited states. We employed electronic structure methods at various levels tomap the PES of the ground state and the two low-lying excited states of glycine. It follows from our calculationsthat the photochemistry of glycine can be regarded as a combination of photochemical behavior of aminesand carboxylic acid. The first channel (connected to the presence of amino group) results in ultrafast decay,while the channels characteristic for the carboxylic group occur on a longer time scale. Dynamical calculationsprovided the branching ratio for these channels. We also addressed the question whether conformationallydependent photochemistry can be observed for glycine. While electronic structure calculations favor thispossibility, the ab initio multiple spawning (AIMS) calculations showed only minor relevance of the reactionpath resulting in conformationally dependent dynamics.