Vibronic coupling simulations for linear and nonlinear optical processes: theory

The Journal of Chemical Physics
Daniel W Silverstein, L Jensen

Abstract

A comprehensive vibronic coupling model based on the time-dependent wavepacket approach is derived 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. This approach is particularly well suited for combination with first-principles calculations. Expressions for the Franck-Condon terms, and non-Condon effects via the Herzberg-Teller coupling approach in the independent-mode displaced harmonic oscillator model are presented. The significance of each contribution to the different spectral types is discussed briefly.

References

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Citations

Jan 2, 2014·The Journal of Physical Chemistry. a·Fredy W Aquino, George C Schatz
Feb 20, 2014·Journal of the American Chemical Society·Jordan M KlingspornRichard P Van Duyne
Jan 16, 2014·The Journal of Physical Chemistry Letters·Philip A WeissLasse Jensen
Mar 1, 2012·The Journal of Chemical Physics·Daniel W Silverstein, Lasse Jensen
Mar 25, 2014·The Journal of Chemical Physics·Mihajlo EtinskiChristel M Marian
Nov 5, 2014·The Journal of Chemical Physics·Dennis BartonJohannes Neugebauer
Feb 4, 2016·The Journal of Physical Chemistry. B·Robert ZaleśnyHans Ågren
Nov 18, 2015·Journal of Chemical Theory and Computation·Zu-Yong GongYi Luo
Nov 18, 2015·Journal of Chemical Theory and Computation·Robert ZaleśnyJosep M Luis
Apr 20, 2016·Annual Review of Physical Chemistry·Dhabih V ChulhaiLasse Jensen
Sep 21, 2016·Journal of Chemical Theory and Computation·Sai DuanYi Luo
Oct 21, 2016·Journal of Chemical Theory and Computation·André AndaDarius Abramavičius
Oct 30, 2016·Journal of Chemical Theory and Computation·Zhongwei HuLasse Jensen
Mar 9, 2017·Chemical Reviews·Jian-Feng LiZhong-Qun Tian
Apr 7, 2017·The Journal of Physical Chemistry Letters·Hubert K TurleyJon P Camden
Oct 5, 2017·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Joanna BednarskaWojciech Bartkowiak
Jul 21, 2015·Physical Chemistry Chemical Physics : PCCP·Ren-hui ZhengQiang Shi
Jul 11, 2020·The Journal of Physical Chemistry. B·Ren-Hui ZhengTao Xing
Nov 18, 2015·Journal of Chemical Theory and Computation·Alberto BaiardiVincenzo Barone
Sep 10, 2013·Journal of Chemical Theory and Computation·Alberto BaiardiVincenzo Barone
Oct 4, 2018·Journal of Chemical Theory and Computation·Alberto BaiardiVincenzo Barone

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Methods Mentioned

BETA
Raman
Raman scattering

Software Mentioned

OPA
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Bigg

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