Vibronic Structure of the UV/Visible Absorption Spectra of Phenol and Phenolate: A Hybrid Density Functional Theory─Doktorov’s Quantum Algorithm Approach DOI
R. Hernández, Armand Soldera, Benoı̂t Champagne

и другие.

The Journal of Physical Chemistry A, Год журнала: 2024, Номер unknown

Опубликована: Дек. 24, 2024

The Doktorov's quantum algorithm has been enacted in combination with time-dependent density functional theory (TD-DFT) to simulate the vibronic structure of UV/visible absorption spectra phenol and phenolate molecules. On one hand, DFT TD-DFT are employed classical algorithms calculate ground excited-state electronic structures as well their vibrational frequencies normal modes, whereas, on other for evaluating transition intensities. In comparison a previous study, J. Phys. Chem. A 2024, 128, 4369–4377, which demonstrated proof concept predict ionization spectra, it is applied here medium-size molecules more than 30 without accounting Duschinsky rotations due software limitations. This application also enables assessing impact differences between excited states.

Язык: Английский

Vibronic Structure of the UV/Visible Absorption Spectra of Phenol and Phenolate: A Hybrid Density Functional Theory─Doktorov’s Quantum Algorithm Approach DOI
R. Hernández, Armand Soldera, Benoı̂t Champagne

и другие.

The Journal of Physical Chemistry A, Год журнала: 2024, Номер unknown

Опубликована: Дек. 24, 2024

The Doktorov's quantum algorithm has been enacted in combination with time-dependent density functional theory (TD-DFT) to simulate the vibronic structure of UV/visible absorption spectra phenol and phenolate molecules. On one hand, DFT TD-DFT are employed classical algorithms calculate ground excited-state electronic structures as well their vibrational frequencies normal modes, whereas, on other for evaluating transition intensities. In comparison a previous study, J. Phys. Chem. A 2024, 128, 4369–4377, which demonstrated proof concept predict ionization spectra, it is applied here medium-size molecules more than 30 without accounting Duschinsky rotations due software limitations. This application also enables assessing impact differences between excited states.

Язык: Английский

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