Franck-Condon simulation of vibrationally resolved optical spectra for zinc complexes of phthalocyanine and tetrabenzoporphyrin including the Duschinsky and Herzberg-Teller effects

2012 ◽  
Vol 136 (14) ◽  
pp. 144313 ◽  
Author(s):  
Meiyuan Guo ◽  
Rongxing He ◽  
Yulan Dai ◽  
Wei Shen ◽  
Ming Li ◽  
...  
Keyword(s):  
Optical Spectra ◽  
Zinc Complexes ◽  
Franck Condon

scholarly journals Erratum: “Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution” [J. Chem. Phys. 126, 084509 (2007)]

2007 ◽  
Vol 126 (16) ◽  
pp. 169903 ◽  
Author(s):  
Fabrizio Santoro ◽  
Roberto Improta ◽  
Alessandro Lami ◽  
Julien Bloino ◽  
Vincenzo Barone
Keyword(s):  
Chem Phys ◽  
Optical Spectra ◽  
Large Molecules ◽  
Franck Condon

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution

2007 ◽  
Vol 126 (8) ◽  
pp. 084509 ◽  
Author(s):  
Fabrizio Santoro ◽  
Roberto Improta ◽  
Alessandro Lami ◽  
Julien Bloino ◽  
Vincenzo Barone
Keyword(s):  
Optical Spectra ◽  
Large Molecules ◽  
Franck Condon

scholarly journals Optical Spectra in the Condensed Phase: Capturing Anharmonic and Vibronic Features Using Dynamic and Static Approaches

2019 ◽  
Author(s):  
Tim Zuehlsdorff ◽  
Andres Montoya-Castillo ◽  
Joseph Anthony Napoli ◽  
Thomas E. Markland ◽  
Christine Isborn
Keyword(s):  
Condensed Phase ◽  
Potential Energy Surfaces ◽  
Energy Gap ◽  
Time Correlation ◽  
Optical Spectra ◽  
Ab Initio Molecular Dynamics ◽  
Classical Dynamics ◽  
Dynamics Simulations ◽  
Energy Surfaces ◽  
Franck Condon

<p>Simulating optical spectra in the condensed phase remains a challenge for theory due to the need to capture spectral signatures arising from anharmonicity and dynamical effects, such as vibronic progressions and their induced asymmetry. As such, numerous simulation methods have been developed that invoke different approximations and vary in their ability to capture different physical regimes. Here we use several models of chromophores in the condensed phase and ab initio molecular dynamics simulations to rigorously assess the applicability of methods to simulate optical absorption spectra. Specifically, we focus on the ensemble scheme, which can address anharmonic potential energy surfaces but relies on the applicability of extreme nuclear-electronic timescale separation; the Franck-Condon method, which includes dynamical effects but only at the harmonic level; as well as the recently introduced ensemble zero-temperature Franck-Condon approach, which straddles these limits. We also devote particular attention to the performance of methods derived from a cumulant expansion of the energy gap fluctuations and test the ability to approximate the requisite time correlation functions using classical dynamics with quantum correction factors. These results provide insights as to when these methods are applicable and able to capture the features of condensed phase spectra qualitatively and, in some cases, quantitatively across a range of regimes.<br></p>

scholarly journals Optical Spectra in the Condensed Phase: Capturing Anharmonic and Vibronic Features Using Dynamic and Static Approaches

2019 ◽  
Author(s):  
Tim Zuehlsdorff ◽  
Andres Montoya-Castillo ◽  
Joseph Anthony Napoli ◽  
Thomas E. Markland ◽  
Christine Isborn
Keyword(s):  
Condensed Phase ◽  
Potential Energy Surfaces ◽  
Energy Gap ◽  
Time Correlation ◽  
Optical Spectra ◽  
Ab Initio Molecular Dynamics ◽  
Classical Dynamics ◽  
Dynamics Simulations ◽  
Energy Surfaces ◽  
Franck Condon

<p>Simulating optical spectra in the condensed phase remains a challenge for theory due to the need to capture spectral signatures arising from anharmonicity and dynamical effects, such as vibronic progressions and their induced asymmetry. As such, numerous simulation methods have been developed that invoke different approximations and vary in their ability to capture different physical regimes. Here we use several models of chromophores in the condensed phase and ab initio molecular dynamics simulations to rigorously assess the applicability of methods to simulate optical absorption spectra. Specifically, we focus on the ensemble scheme, which can address anharmonic potential energy surfaces but relies on the applicability of extreme nuclear-electronic timescale separation; the Franck-Condon method, which includes dynamical effects but only at the harmonic level; as well as the recently introduced ensemble zero-temperature Franck-Condon approach, which straddles these limits. We also devote particular attention to the performance of methods derived from a cumulant expansion of the energy gap fluctuations and test the ability to approximate the requisite time correlation functions using classical dynamics with quantum correction factors. These results provide insights as to when these methods are applicable and able to capture the features of condensed phase spectra qualitatively and, in some cases, quantitatively across a range of regimes.<br></p>

Optical Spectra, EPR, and Spin–Lattice Relaxation of Yb3+ Ions in Crystals Having Perovskite-Type Structure

1977 ◽  
Vol 81 (1) ◽  
pp. 287-293 ◽  
Author(s):  
A. A. Antipin ◽  
A. V. Vinokurov ◽  
M. P. Davydova ◽  
S. L. Korableva ◽  
A. L. Stolov ◽  
...  
Keyword(s):  
Lattice Relaxation ◽  
Optical Spectra ◽  
Type Structure ◽  
Spin Lattice Relaxation ◽  
Spin Lattice ◽  
Perovskite Type ◽  
Perovskite Type Structure

scholarly journals Characterization of M dwarfs using optical mid-resolution spectra for exploration of small exoplanets

2020 ◽  
Author(s):  
Yohei Koizumi ◽  
Masayuki Kuzuhara ◽  
Masashi Omiya ◽  
Teruyuki Hirano ◽  
John Wisniewski ◽  
...  
Keyword(s):  
Sample Selection ◽  
Optical Spectra ◽  
Average Error ◽  
Spectral Energy ◽  
M Dwarfs ◽  
Energy Distributions ◽  
Fitting Procedures ◽  
Optical Region ◽  
Selection For

Abstract We present the optical spectra of 338 nearby M dwarfs, and compute their spectral types, effective temperatures (Teff), and radii. Our spectra were obtained using several optical spectrometers with spectral resolutions that range from 1200 to 10000. As many as 97% of the observed M-type dwarfs have a spectral type of M3–M6, with a typical error of 0.4 subtype, among which the spectral types M4–M5 are the most common. We infer the Teff of our sample by fitting our spectra with theoretical spectra from the PHOENIX model. Our inferred Teff is calibrated with the optical spectra of M dwarfs whose Teff have been well determined with the calibrations that are supported by previous interferometric observations. Our fitting procedures utilize the VO absorption band (7320–7570 Å) and the optical region (5000–8000 Å), yielding typical errors of 128 K (VO band) and 85 K (optical region). We also determine the radii of our sample from their spectral energy distributions. We find most of our sample stars have radii of &lt;0.6 R⊙, with the average error being 3%. Our catalog enables efficient sample selection for exoplanet surveys around nearby M-type dwarfs.

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