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Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics

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Abstract

We developed the molecular mechanics—valence bond (MMVB) method following an original suggestion of Jean-Paul Malrieu and coworkers. By coupling a parameterized Heisenberg Hamiltonian to a standard classical force field (MM2), reliable ground and excited state geometries of conjugated hydrocarbons can be rapidly optimized. The MMVB method was central to our development of algorithms for locating conical intersections and calculating their associated decay dynamics. Here, we briefly review the chemical applications of MMVB to date, and present two new studies using the photostability of pyracylene and the excited state decay dynamics of the photochromic dihydroazulene/vinylheptafulvene (DHA/VHF) reaction.

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Authors and Affiliations

  1. Chemistry Department, Imperial College, South Kensington Campus, London, SW7 2AZ, UK

    Michael J. Bearpark, Martial Boggio-Pasqua & Michael A. Robb

  2. Equipe de Chimie et Biochimie Théoriques—UMR 7565, Université Henri Poincaré, Nancy 1, BP 239, 54506, Vandoeuvre-lès-Nancy Cedex, France

    François Ogliaro

Authors
  1. Michael J. Bearpark
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  2. Martial Boggio-Pasqua
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  3. Michael A. Robb
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  4. François Ogliaro
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Correspondence to Michael J. Bearpark.

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Bearpark, M.J., Boggio-Pasqua, M., Robb, M.A. et al. Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics. Theor Chem Acc 116, 670–682 (2006). https://doi.org/10.1007/s00214-006-0113-5

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