Zobrazeno 1 - 10
of 417
pro vyhledávání: '"A Jagau"'
Vacancies in the L1 shell of atoms and molecules can decay non-radiatively via Coster-Kronig decay whereby the vacancy is filled by an electron from the L2,3 shell while a second electron is emitted into the ionization continuum. This process is akin
Externí odkaz:
http://arxiv.org/abs/2407.17644
The transfer of charges, including electrons and holes, is a key step in heterogeneous catalysis, taking part in the reduction and oxidation of adsorbate species on catalyst surfaces. In plasmonic catalysis, electrons can transfer from photo-excited
Externí odkaz:
http://arxiv.org/abs/2406.12790
We report the first coupled-cluster study of Auger decay in heavy metals. The zinc atom is used as a case study due to its relevance to the Auger emission properties of the $^{67}$Ga radionuclide. Coupled-cluster theory combined with complex basis fu
Externí odkaz:
http://arxiv.org/abs/2402.18730
We perform ab initio simulations of the total and partial Auger decay widths of 1s^-1, 2s^-1, and 2p^-1 ionized hydrogen sulfide and 2s^-1 ionized argon with non-Hermitian quantum chemistry. We use coupled cluster theory with single and double substi
Externí odkaz:
http://arxiv.org/abs/2402.17368
We compute EOM-EA-CCSD and EOM-EA-CCSDT potential energy curves and one-electron properties of several anions at bond lengths close to where these states become unbound. In the potential energy curves of the totally symmetric anions of HCl and pyrrol
Externí odkaz:
http://arxiv.org/abs/2401.10714
Publikováno v:
Journal of Enterprising Communities: People and Places in the Global Economy, 2024, Vol. 18, Issue 6, pp. 1449-1470.
Externí odkaz:
http://www.emeraldinsight.com/doi/10.1108/JEC-03-2024-0053
Autor:
Gyamfi, Jerryman A., Jagau, Thomas-C.
Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This makes electronic-structure theory of resonances comparable to that of bou
Externí odkaz:
http://arxiv.org/abs/2312.15798
We compute autoionization widths of various Rydberg states of neon and dinitrogen by equation-of-motion coupled-cluster theory combined with complex scaling and complex basis functions. This represents the first time that complex-variable methods are
Externí odkaz:
http://arxiv.org/abs/2310.19377
Publikováno v:
J. Chem. Phys. 158, 134306 (2023)
A decade ago, an electron-attachment process called interatomic Coulombic electron capture has been predicted to be possible through energy transfer to a nearby neighbor. It has been estimated to be competitive with environment-independent photorecom
Externí odkaz:
http://arxiv.org/abs/2306.11738
Autor:
Chatterjee, Koushik, Koczor-Benda, Zsuzsanna, Feng, Xintian, Krylov, Anna I., Jagau, Thomas-C.
We present the theory for the evaluation of non-adiabatic couplings (NACs) involving resonance states within the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) framework implemented within the singles and doubles approxim
Externí odkaz:
http://arxiv.org/abs/2305.11724