Vibronic coupling simulations for linear and nonlinear optical processes: simulation results

The Journal of Chemical Physics
Daniel W Silverstein, Lasse Jensen

Abstract

A vibronic coupling model based on time-dependent wavepacket approach is applied to simulate linear optical processes, such as one-photon absorbance and resonance Raman scattering, and nonlinear optical processes, such as two-photon absorbance and resonance hyper-Raman scattering, on a series of small molecules. Simulations employing both the long-range corrected approach in density functional theory and coupled cluster are compared and also examined based on available experimental data. Although many of the small molecules are prone to anharmonicity in their potential energy surfaces, the harmonic approach performs adequately. A detailed discussion of the non-Condon effects is illustrated by the molecules presented in this work. Linear and nonlinear Raman scattering simulations allow for the quantification of interference between the Franck-Condon and Herzberg-Teller terms for different molecules.

References

Apr 6, 1990·Science·W DenkW W Webb
Nov 10, 2001·Annual Review of Biomedical Engineering·P T SoK M Berland
Jan 7, 2005·The Journal of Chemical Physics·Xihua ZhaoJeanne L McHale
Oct 19, 2005·The Journal of Chemical Physics·Lasse Jensen, Piet Th van Duijnen
Dec 3, 2005·The Journal of Chemical Physics·Yan-Hua WangYi Luo
Jan 6, 2006·The Journal of Physical Chemistry. a·John F KauffmanSergei Tretiak
Aug 22, 2006·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Boris MinaevHans Agren
Nov 8, 2006·Proceedings of the National Academy of Sciences of the United States of America·Janina KneippKatrin Kneipp
May 22, 2007·Journal of Photochemistry and Photobiology. B, Biology·Tobias J BeckRicardas Rotomskis
Aug 25, 1989·Science·D A Parthenopoulos, P M Rentzepis
Feb 16, 2008·The Journal of Physical Chemistry. B·Haruko HosoiTahei Tahara
Mar 12, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sangdeok ShimRichard A Mathies
Jun 10, 2008·The Journal of Physical Chemistry. a·Weinan Leng, Anne Myers Kelley
Jan 9, 2009·The Journal of Physical Chemistry. B·M DrobizhevA Rebane
Apr 17, 2009·Angewandte Chemie·Miłosz PawlickiHarry L Anderson
Oct 28, 2009·The Journal of Physical Chemistry. a·A S DvornikovP M Rentzepis
Jul 1, 2010·The Journal of Physical Chemistry. a·Zilvinas RinkeviciusParas N Prasad
Aug 17, 2010·The Journal of Chemical Physics·Nicholas ValleyGeorge C Schatz
Dec 24, 2010·The Journal of Physical Chemistry. a·Dmytro Kosenkov, Lyudmila V Slipchenko
Jan 13, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Chris B MilojevichJon P Camden
Feb 25, 2011·Chemical Reviews·Seth M MortonLasse Jensen
Mar 1, 2012·The Journal of Chemical Physics·Daniel W Silverstein, Lasse Jensen
Sep 14, 2010·Journal of Chemical Theory and Computation·Daniel W Silverstein, Lasse Jensen

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Citations

Jan 16, 2014·The Journal of Physical Chemistry Letters·Philip A WeissLasse Jensen
Nov 18, 2015·Journal of Chemical Theory and Computation·Zu-Yong GongYi Luo
Mar 23, 2015·The Journal of Chemical Physics·Sandro Giuseppe Chiodo, Tzonka Mineva
Apr 20, 2016·Annual Review of Physical Chemistry·Dhabih V ChulhaiLasse Jensen
Oct 5, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Joanna BednarskaWojciech Bartkowiak
Nov 18, 2015·Journal of Chemical Theory and Computation·Alberto BaiardiVincenzo Barone
Aug 20, 2019·The Journal of Physical Chemistry. a·Matthew S BarclayChristopher G Elles
Sep 10, 2013·Journal of Chemical Theory and Computation·Alberto BaiardiVincenzo Barone
Sep 27, 2018·The Journal of Physical Chemistry. a·Timothy J QuincyChristopher G Elles

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