期刊
CHEMICAL PHYSICS
卷 347, 期 1-3, 页码 152-165出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2007.11.001
关键词
density functional theory; multi configurational time dependent Hartree; perylene; density matrix theory; transient absorption; spectroscopy
A theoretical scheme is presented to calculate non-linear optical spectra of molecules in solution. Starting with electronic structure calculations of the ground and excited state, a subset of vibrational coordinates exhibiting the largest Huang-Rhys factors is assigned. It is used to set up a model Hamiltonian for density matrix multi configurational time-dependent Hartree (MCTDH) calculations. The expression derived for the dissipative part of the equation of motion goes beyond the earlier used Lindblad-form. In order to calculate the non-linear response the electric field strength is introduced into the density matrix equations used to directly determine the polarization. The whole scheme is applied to perylene as a reference case. (c) 2007 Elsevier B.V. All rights reserved.
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