Journal ArticleDOI
Theoretical treatment of anharmonic effect on molecular absorption, fluorescence spectra, and electron transfer
Reads0
Chats0
TLDR
In this article, the first-order approximation of anharmonic correction is added into the displaced harmonic oscillator, and then the spectra can be depended on the chiral symmetry mentioned above.About:
This article is published in Chemical Physics.The article was published on 2009-03-30. It has received 30 citations till now. The article focuses on the topics: Anharmonicity & Potential energy surface.read more
Citations
More filters
Journal ArticleDOI
Theory of excited state decays and optical spectra: application to polyatomic molecules.
TL;DR: The present approach appears to be an effective tool to obtain a quantitative description and detailed understanding of spectra and photophysical processes in polyatomic molecules and to extend the application scope of the internal conversion theory by going beyond the promoting-mode approximation.
Journal ArticleDOI
Going beyond the vertical approximation with time‐dependent density functional theory
TL;DR: In this paper, a review of TD-DFT applications in spectroscopic applications is presented, with a focus on both 0 − 0 energies and vibrationally resolved absorption and emission spectra.
Journal ArticleDOI
Digital quantum simulation of molecular vibrations.
TL;DR: This work investigates how digital quantum computers may be used to calculate molecular vibrational properties, such as energy levels and spectral information, on the basis of discrete-time quantum mechanics.
Journal ArticleDOI
Orientation hydrogen-bonding effect on vibronic spectra of isoquinoline in water solvent: Franck-Condon simulation and interpretation
TL;DR: Investigation of the excited-state orientation hydrogen-bonding dynamics, and vibronic spectra of isoquinoline (IQ) and its cationic form IQc in water plus Franck-Condon simulation and interpretation reveals that several important vibrational normal modes are very sensitive to the formation of the orientation hydrogen bond for the IQ/IQc:H2O complex.
Journal ArticleDOI
Superfluorescent squaraine with efficient two-photon absorption and high photostability.
Kevin D. Belfield,Mykhailo V. Bondar,Hafeez S. Haniff,Ivan A. Mikhailov,Gheorghe Luchita,Olga V. Przhonska +5 more
TL;DR: The quantum chemical study of 1 revealed the simulated vibronic nature of the 1PA and 2PA spectra were in good agreement with experimental data; this may provide the ability to predict potential advanced photonic materials.
References
More filters
Journal ArticleDOI
Generalized cumulant expansion method
TL;DR: The notion of cumulants and cumulant functions was introduced in this paper, where a moment generating function of a set of stochastic variables defines the cumulus or the semi-invariants and the cumULant function, and the definition of average may be greatly generalized as far as the condition of the average of unity is unity.
Journal ArticleDOI
Anharmonic vibrational properties by a fully automated second-order perturbative approach
TL;DR: This paper describes the implementation of a fully automated code for the building of anharmonic force constants and their use in a second-order perturbative evaluation of vibrorotational parameters.
Journal ArticleDOI
Franck—Condon Factors for Polyatomic Molecules
T. E. Sharp,H. M. Rosenstock +1 more
TL;DR: In this article, general expressions for most transitions of polyatomic molecules (including transitions between linear and bent configurations) in the harmonic oscillator approximation are derived for the transition between linear, symmetric, triatomic initial and final states.
Journal ArticleDOI
A practical method for the use of curvilinear coordinates in calculations of normal-mode-projected displacements and Duschinsky rotation matrices for large molecules
TL;DR: In this paper, the authors describe an approximate method by which curvilinear normal-mode-projected displacements and hence Franck-Condon factors, reorganization energies, and vibronic coupling constants, as well as Duschinsky rotation matrices, can be evaluated for large systems.
Journal ArticleDOI
Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation
TL;DR: This paper compares harmonic and anharmonic zero-point energies and thermodynamic functions for a number of molecules of small and medium size using the Becke three parameter Lee-Yang-Parr functional, medium size basis sets, and, when needed, proper treatment of internal rotations.
Related Papers (5)
An efficient approach for the calculation of Franck-Condon integrals of large molecules.
Marc Dierksen,Stefan Grimme +1 more