期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 116, 期 4-5, 页码 670-682出版社
SPRINGER
DOI: 10.1007/s00214-006-0113-5
关键词
Heisenberg Hamiltonian; excited state calculations; valence bond theory; conjugated hydrocarbons; QM/MM
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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