Franck-Condon simulation of vibrationally resolved x-ray spectra for diatomic systems: Validation of the harmonic approximation and density functional theory

Zhang, Lu; Wei, Minrui; Ge, Guoyan; Hua, Weijie

doi:10.1103/physreva.109.032815

Phys. Rev. A

2024

DOI: 10.1103/physreva.109.032815

|View full text |Cite

Franck-Condon simulation of vibrationally resolved x-ray spectra for diatomic systems: Validation of the harmonic approximation and density functional theory

Lu Zhang,

Minrui Wei,

Guoyan Ge

et al.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article3

Relationship

Self Cite0

Independent3

Authors

Journals

Cited by 3 publications

References 105 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group

Huang,

Evangelista

2024

J. Chem. Theory Comput.

View full text Add to dashboard Cite

X-ray photoelectron spectroscopy (XPS) is a powerful experimental technique for probing the electronic structure of molecules and materials; however, interpreting XPS data requires accurate computational methods to model core-ionized states. This work proposes and benchmarks a new approach based on the generalized active space-driven similarity renormalization group (GAS-DSRG) for calculating core-ionization energies and treating correlation effects at the perturbative and nonperturbative levels. We tested the GAS-DSRG across three data sets. First, the vertical core-ionization energies of small molecules containing first-row elements are evaluated. GAS-DSRG achieves mean absolute errors below 0.3 eV, which is comparable to high-level coupled cluster methods. Next, the accuracy of GAS-DSRG is evaluated for larger organic molecules using the CORE65 data set, with the DSRG-MRPT3 level yielding a mean absolute error of only 0.34 eV for 65 core-ionization transitions. Insights are provided into the treatment of static and dynamic correlation, the importance of high-order perturbation theory, and notable differences from density functional theory in the predicted energy ordering of core-ionized states for specific molecules. Finally, vibrationally resolved XPS spectra of diatomic molecules (CO, N2, and O2) are simulated, showing excellent agreement with experimental data.

show abstract

Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group

Huang,

Evangelista

2024

J. Chem. Theory Comput.

View full text Add to dashboard Cite

show abstract

Orientational anisotropy due to molecular field splitting in sulfur 2p photoemission from CS₂ and SF₆ – theoretical treatment and application to photoelectron recoil

Kukk,

Niskanen,

Travnikova

et al. 2024

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

show abstract

Simulating vibrationally resolved x-ray photoelectron spectra of flexible molecules: Linear alkanes CnH2n+2 ( n<

Cheng,

Wei,

Tian

et al. 2024

Phys. Rev. A

View full text Add to dashboard Cite

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Franck-Condon simulation of vibrationally resolved x-ray spectra for diatomic systems: Validation of the harmonic approximation and density functional theory

Cited by 3 publications

References 105 publications

Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group

Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group

Orientational anisotropy due to molecular field splitting in sulfur 2p photoemission from CS₂ and SF₆ – theoretical treatment and application to photoelectron recoil

Simulating vibrationally resolved x-ray photoelectron spectra of flexible molecules: Linear alkanes CnH2n+2 ( n<

Contact Info

Product

Resources

About

Franck-Condon simulation of vibrationally resolved x-ray spectra for diatomic systems: Validation of the harmonic approximation and density functional theory

Cited by 3 publications

References 105 publications

Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group

Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group

Orientational anisotropy due to molecular field splitting in sulfur 2p photoemission from CS2 and SF6 – theoretical treatment and application to photoelectron recoil

Simulating vibrationally resolved x-ray photoelectron spectra of flexible molecules: Linear alkanes CnH2n+2 ( n<

Contact Info

Product

Resources

About

Orientational anisotropy due to molecular field splitting in sulfur 2p photoemission from CS₂ and SF₆ – theoretical treatment and application to photoelectron recoil