Reference Energies for Valence Ionizations and Satellite Transitions

A Marie, PF Loos - Journal of Chemical Theory and Computation, 2024 - ACS Publications
Upon ionization of an atom or a molecule, another electron (or more) can be simultaneously
excited. These concurrently generated states are called “satellites”(or shakeup transitions) …

Concerted double hydrogen-bond breaking by intermolecular coulombic decay in the formic acid dimer

J Zhou, S Jia, AD Skitnevskaya, E Wang… - The Journal of …, 2022 - ACS Publications
Hydrogen bonds are ubiquitous in nature and of fundamental importance to the chemical
and physical properties of molecular systems in the condensed phase. Nevertheless, our …

Vibronic coupling in the ground and excited states of the imidazole radical cation

AB Trofimov, AD Skitnevskaya… - The Journal of …, 2022 - pubs.aip.org
Vibronic interactions in the ground and two excited states of the imidazole radical cation, X 2
A ″(π− 1), A 2 A′(nσ− 1), and B 2 A ″(π− 1), and the associated nuclear dynamics were …

Valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole

I Powis, DA Shaw, D Townsend, DMP Holland - Molecular Physics, 2024 - Taylor & Francis
The valence shell electronically excited states of 1-phenylimidazole and 1-benzylimidazole
have been studied by employing synchrotron radiation to measure the absolute …

Valence shell electronically excited states of imidazole and 1-methylimidazole

DMP Holland, DA Shaw, D Townsend, I Powis - Molecular Physics, 2023 - Taylor & Francis
The absolute photoabsorption cross section of imidazole, and that of 1-methylimidazole,
have been measured from threshold up to 10.8 eV using synchrotron radiation. For each …

Theoretical Study of the Electronic Structure and Ionization Spectrum of γ-Pyrone

AB Trofimov, EK Iakimova, EV Gromov… - Russian Journal of …, 2023 - Springer
The electronic structure and ionization spectrum of γ-pyrone (4 H-pyran-4-one) were
calculated using the third-order algebraic diagrammatic construction method for the single …

A Study of the Ionization Spectrum of 6, 6-Dimethylfulvene Using Algebraic-Diagrammatic Construction and Coupled Cluster Methods

AB Trofimov, AD Skitnevskaya, AM Belogolova… - Russian Journal of …, 2024 - Springer
The electronic structure and ionization spectrum of 6, 6-dimethylfulvene were calculated
using the third-order algebraic-diagrammatic construction method for the one-particle …

An experimental and theoretical study of the Kr 3d correlation satellites

MD Kiselev, M Reinhardt, M Patanen… - Journal of Physics B …, 2022 - iopscience.iop.org
The Kr 3d correlation satellites have been studied experimentally by using plane polarized
synchrotron radiation to record polarization dependent photoelectron spectra (PES), and …

Исследование спектра ионизации 6, 6-диметил-фульвена методами алгебраического диаграммного построения и связанных кластеров

АБ Трофимов, АБ Трофимов… - Russian Journal of …, 2024 - journals.rcsi.science
Электронная структура и спектр ионизации 6, 6-диметил-фульвена рассчитаны с
использованием метода алгебраического диаграммного построения третьего порядка …

Моделирование вибронного взаимодействия в катион-радикале имидазола

ЭК Якимова, АД Скитневская… - … , теоретической химии и …, 2023 - elibrary.ru
Недавние синхротронные исследования свидетельствуют о наличии вибронного
связывания низколежащих электронных состояний катион-радикала имидазола [1], что …