Zobrazeno 1 - 10
of 21 054
pro vyhledávání: '"Condon P"'
Autor:
Johnson, Paul A.
Richardson-Gaudin states provide a basis of the Hilbert space for strongly correlated electrons. In this study, optimal expressions for the transition density matrix elements between Richardson-Gaudin states are obtained with a cost comparable with t
Externí odkaz:
http://arxiv.org/abs/2405.00279
Akademický článek
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As per the Franck-Condon principle, absorption spectroscopy reveals changes in nuclear geometry in molecules or solids upon electronic excitation. It is often assumed these changes cannot be resolved beyond the ground vibrational wavefunction width (
Externí odkaz:
http://arxiv.org/abs/2401.10384
While dark transitions made bright by molecular motions determine the optoelectronic properties of many materials, simulating such non-Condon effects in condensed-phase spectroscopy remains a fundamental challenge. We derive a Gaussian theory to pred
Externí odkaz:
http://arxiv.org/abs/2310.04333
Vibronic coupling plays a crucial role in X-ray photoelectron spectra (XPS) of molecules. In a series of three papers, we present a comprehensive exploration of the N-heterocycles family, known for their diverse structures, to summarize the general r
Externí odkaz:
http://arxiv.org/abs/2311.06449
Autor:
Hoshino, Shintaro
Relativistic correction to the Coulomb interaction is considered for strongly correlated electron orbitals. The atomic representation of the Coulomb-Breit interaction and its physical origin are clarified, to generalize a concept of the Slater-Condon
Externí odkaz:
http://arxiv.org/abs/2311.05294
Autor:
Ramos, Pablo, Friedman, Hannah, Garcia, Cesar, Sletten, Ellen, Caram, Justin R., Jang, Seogjoo J.
Near infrared (NIR, 700 - 1,000 nm) and short-wave infrared (SWIR, 1,000 - 2,000 nm) dye molecules exhibit significant nonradiative decay rates from the first singlet excited state to the ground state. While these trends can be empirically explained
Externí odkaz:
http://arxiv.org/abs/2309.10695
Publikováno v:
Physical Review A 2024
Under the Franck-Condon approximation, we systematically validated the performance of density functional theory (DFT) and the effects of anharmonicity in simulating C/N/O K-edge vibrationally-resolved X-ray spectra of common diatomic molecules. To ge
Externí odkaz:
http://arxiv.org/abs/2307.14207
Publikováno v:
Phys. Rev. A 108, 022816 (2023)
The vibronic coupling effect in nitrogen 1s X-ray photoelectron spectra (XPS) was systematically studied for a family of 17 bicyclic indole molecules by combining Franck-Condon simulations (including the Duschinsky rotation effect) and density functi
Externí odkaz:
http://arxiv.org/abs/2307.01510
Akademický článek
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