Sökning: onr:"swepub:oai:DiVA.org:kth-279212" >
Exact semi-classica...
Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects
-
- Delcey, Mickael G. (författare)
- Uppsala universitet,Teoretisk kemi
-
- Couto, Rafael Carvalho (författare)
- Uppsala universitet,KTH,Teoretisk kemi och biologi,Uppsala Univ, Dept Chem, Angstrom Lab, S-75120 Uppsala, Sweden.,Teoretisk kemi,Uppsala Univ, KTH Royal Inst Technol, Dept Theoret Chem & Biol, Sch Chem Biotechnol & Hlth, SE-10691 Stockholm, Sweden.
-
- Kragh Sørensen, Lasse (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Inst Technol, Dept Theoret Chem & Biol, Sch Chem Biotechnol & Hlth, SE-10691 Stockholm, Sweden.
-
visa fler...
-
- Galvan, Ignacio Fdez. (författare)
- Uppsala Univ, Organ Chem, Dept Chem BMC, SE-75123 Uppsala, Sweden.
-
- Guo, Meiyuan (författare)
- Uppsala universitet,Teoretisk kemi
-
- Lindh, Roland, Professor, 1958- (författare)
- Uppsala universitet,Organisk kemi,Uppsala Univ, Uppsala Ctr Computat Chem UC3, POB 576, SE-75123 Uppsala, Sweden.
-
- Lundberg, Marcus, 1974- (författare)
- Uppsala universitet,Teoretisk kemi
-
- Fernández Galván, Ignacio, 1977- (författare)
- Uppsala universitet,Organisk kemi
-
visa färre...
-
(creator_code:org_t)
- American Institute of Physics (AIP), 2020
- 2020
- Engelska.
-
Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 153:2
- Relaterad länk:
-
https://doi.org/10.1...
-
visa fler...
-
https://aip.scitatio...
-
https://uu.diva-port... (primary) (Raw object)
-
https://urn.kb.se/re...
-
https://doi.org/10.1...
-
https://urn.kb.se/re...
-
visa färre...
Abstract
Ämnesord
Stäng
- X-ray processes involve interactions with high-energy photons. For these short wavelengths, the perturbing field cannot be treated as constant, and there is a need to go beyond the electric-dipole approximation. The exact semi-classical light-matter interaction operator offers several advantages compared to the multipole expansion such as improved stability and ease of implementation. Here, the exact operator is used to model x-ray scattering in metal K pre-edges. This is a relativistic two-photon process where absorption is dominated by electric-dipole forbidden transitions. With the restricted active space state-interaction approach, spectra can be calculated even for the multiconfigurational wavefunctions including second-order perturbation. However, as the operator itself depends on the transition energy, the cost for evaluating integrals for hundreds of thousands unique transitions becomes a bottleneck. Here, this is solved by calculating the integrals in a molecular-orbital basis that only runs over the active space, combined with a grouping scheme where the operator is the same for close-lying transitions. This speeds up the calculations of single-photon processes and is critical for the modeling of two-photon scattering processes. The new scheme is used to model Kα resonant inelastic x-ray scattering of iron-porphyrin complexes with relevance to studies of heme enzymes, for which the total computational time is reduced by several orders of magnitude with an effect on transition intensities of 0.1% or less.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas