Simulated photodetachment spectra of AlH2−

Mok, Daniel K. W.; Lee, Edmond P. F.; Chau, Foo‐Tim; Dyke, John M.

doi:10.1063/1.4811671

Cited by 5 publications

(2 citation statements)

References 24 publications

(31 reference statements)

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“…In the framework of the Born-Oppenheimer and Franck-Condon approximations, the shape of a band is governed by the FCI, and several methods have been proposed to calculate multidimensional FC integrals and FC factors [52][53][54]:…”

Section: Modeling the Electron Transfer Spectrummentioning

confidence: 99%

Exploring the mechanism of olfactory recognition in the initial stage by modeling the emission spectrum of electron transfer

Liu

2020

PLoS ONE

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Olfactory sense remains elusive regarding the primary reception mechanism. Some studies suggest that olfaction is a spectral sense, the olfactory event is triggered by electron transfer (ET) across the odorants at the active sites of odorant receptors (ORs). Herein we present a Donor-Bridge-Acceptor model, proposing that the ET process can be viewed as an electron hopping from the donor molecule to the odorant molecule (Bridge), then hopping off to the acceptor molecule, making the electronic state of the odorant molecule change along with vibrations (vibronic transition). The odorant specific parameter, Huang-Rhys factor can be derived from ab initio calculations, which make the simulation of ET spectra achievable. In this study, we revealed that the emission spectra (after Gaussian convolution) can be acted as odor characteristic spectra. Using the emission spectrum of ET, we were able to reasonably interpret the similar bitter-almond odors among hydrogen cyanide, benzaldehyde and nitrobenzene. In terms of isotope effects, we succeeded in explaining why subjects can easily distinguish cyclopentadecanone from its fully deuterated analogue cyclopentadecanone-d28 but not distinguishing acetophenone from acetophenone-d8.

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Section: Modeling the Electron Transfer Spectrummentioning

confidence: 99%

Exploring the mechanism of olfactory recognition in the initial stage by modeling the emission spectrum of electron transfer

Liu

2020

PLoS ONE

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“…We have recently developed an analytical approach for computing Franck–Condon integrals of harmonic oscillators with arbitrary dimensions, − in which the mode-mixing Duschinsky effect is treated explicitly. Our approach is useful to interpret or predict vibronic spectra of molecules and is an alternative to other compatible techniques. − In this work, we applied our approach to study the photoelectron spectra of the three isomers of chlorofluoroethenes, i.e., 1,1-, cis -, and trans -C 2 H 2 FCl.…”

Section: Introductionmentioning

confidence: 99%

Insights into the Photoelectron Spectroscopy of Chlorofluoroethenes Studied by Density-Functional and Coupled-Cluster Theories

et al. 2016

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The first two ionic states of chlorofluoroethenes were studied by using both time-independent and time-dependent density-functional theories. We calculated the equilibrium geometries and harmonic vibrational frequencies of 1,1-, cis-, and trans-C2H2FCl and their cations by using the B3LYP and B3PW91 functionals together with the cc-pVTZ and aug-cc-pVTZ basis sets. Franck-Condon factors were computed by the method developed in our group, in which the Duschinsky effect was treated explicitly. A new technique, named alignment transformation, followed by Euler transformations was developed to achieve the Eckart conditions. The adiabatic ionization energies were calculated by the CCSD(T) method extrapolated to the complete basis set limit. Insights into the simulated photoelectron spectra of C2H2FCl indicate that the resolutions of recent threshold photoelectron experiments are not high enough to detect individual transitions. The high-resolution photoelectron spectra of C2H2FCl are predicted for future reference. The computed adiabatic ionization energies of the three isomers of C2H2FCl are in accord with the experiments with the absolute deviations ranging from 0.004 to 0.021 eV. We suggest that the agreement between experimental and theoretical spectra should be a key criterion to judge whether a spectral assignment is reasonable.

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A theoretical study on the equilibrium structures, vibrational frequencies and photoelectron spectroscopy of thiocarbonyl fluoride by using density functional and coupled-cluster theories

Huang

Chen

et al. 2014

Chemical Physics

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Simulated photodetachment spectra of AlH2−

Cited by 5 publications

References 24 publications

Exploring the mechanism of olfactory recognition in the initial stage by modeling the emission spectrum of electron transfer

Exploring the mechanism of olfactory recognition in the initial stage by modeling the emission spectrum of electron transfer

Insights into the Photoelectron Spectroscopy of Chlorofluoroethenes Studied by Density-Functional and Coupled-Cluster Theories

A theoretical study on the equilibrium structures, vibrational frequencies and photoelectron spectroscopy of thiocarbonyl fluoride by using density functional and coupled-cluster theories

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