Fully quantal treatment of nonadiabatic molecular photodynamics: General considerations and application to the benzene cation
作者： Simona Scheit , Sugata Goswami , Hans-Dieter Meyer , Horst Köppel
DOI: 10.1016/J.COMPTC.2019.01.011
关键词:
摘要: Abstract The merits and drawbacks of a mixed quantum-classical description nuclear motion on coupled potential energy surfaces are discussed compared with fully quantal treatment. For the latter particular approach is highlighted in which an efficient wavepacket propagation scheme, Multiconfiguration Time-Dependent Hartree (MCTDH) method, combined versatile modeling Hamiltonian for interacting surfaces, linear vibronic coupling (LVC) model. As illustrative example this treatment applied to benzene radical cation, where five multiply intersecting up eleven degrees freedom has been studied. results electronic population dynamics allow understand recent pump-probe spectra ultrashort XUV visible/near IR laser pulses terms few-fs transfer at two consecutive conical intersections.
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sci-hub.se 参考文章(96)
Michael H Beck, Andreas Jäckle, Graham A Worth, H-D Meyer, The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets Physics Reports. ,vol. 324, pp. 1- 105 ,(2000) , 10.1016/S0370-1573(99)00047-2
Stefan Gerlich, Sandra Eibenberger, Mathias Tomandl, Stefan Nimmrichter, Klaus Hornberger, Paul J. Fagan, Jens Tüxen, Marcel Mayor, Markus Arndt, Quantum interference of large organic molecules Nature Communications. ,vol. 2, pp. 263- 263 ,(2011) , 10.1038/NCOMMS1263
Shirin Faraji, Horst Köppel, Wolfgang Eisfeld, Susanta Mahapatra, Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3 principles and practice of constraint programming. ,vol. 347, pp. 110- 119 ,(2008) , 10.1016/J.CHEMPHYS.2007.10.006
L. Cooper, L.G. Shpinkova, E.E. Rennie, D.M.P. Holland, D.A. Shaw, Time-of-flight mass spectrometry study of the fragmentation of valence shell ionised nitrobenzene International Journal of Mass Spectrometry. ,vol. 207, pp. 223- 239 ,(2001) , 10.1016/S1387-3806(01)00374-8
Fengyi Liu, Yuki Kurashige, Takeshi Yanai, Keiji Morokuma, Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran. Journal of Chemical Theory and Computation. ,vol. 9, pp. 4462- 4469 ,(2013) , 10.1021/CT400707K
Shirin Faraji, Etienne Gindensperger, Horst Köppel, Multi-Mode Jahn–Teller and Pseudo-Jahn–Teller Effects in Benzenoid Cations Springer, Berlin, Heidelberg. pp. 239- 276 ,(2009) , 10.1007/978-3-642-03432-9_9
Horst Köppel, Wolfgang Domcke, Lorenz S. Cederbaum, The Multi-Mode Vibronic-Coupling Approach Conical Intersections. Series: Advanced Series in Physical Chemistry. ,vol. 15, pp. 323- 367 ,(2004) , 10.1142/9789812565464_0007
Shirin Faraji, Susana Gómez-Carrasco, Horst Köppel, W Domcke, DR Yarkony, Multi-State Vibronic Dynamics and Multiple Conical Intersections Conical Intersections: Theory, Computation and Experiment. ,vol. 17, pp. 249- 300 ,(2011) , 10.1142/9789814313452_0007
William H. Miller, Stephen J. Cotton, Classical molecular dynamics simulation of electronically non-adiabatic processes Faraday Discussions. ,vol. 195, pp. 9- 30 ,(2016) , 10.1039/C6FD00181E
Stephen J. Cotton, William H. Miller, A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling. Journal of Chemical Physics. ,vol. 145, pp. 144108- 144108 ,(2016) , 10.1063/1.4963914