Effects of molecular potential and geometry on atomic core-level photoemission over an extended energy range: The case study of the CO molecule Public Deposited

http://ir.library.oregonstate.edu/concern/defaults/7w62f896n

This is the publisher’s final pdf. The published article is copyrighted by American Physical Society and can be found at:  http://www.aps.org/.

Descriptions

Attribute NameValues
Creator
Abstract or Summary
  • We report an experimental and theoretical study of single-molecule inner-shell photoemission measured over an extended range of photon energies. The vibrational intensity ratios I (nu = 1)/I (nu = 0) from the C 1s photoelectron spectra of carbon monoxide, although mostly determined by the bond length change upon ionization, are shown to be affected also by photoelectron recoil and by scattering from the neighboring oxygen atom. Static-exchange density functional theory (DFT) is used to encompass all these effects in a unified theoretical treatment. The ab initio calculations show that the vibrational ratio as a function of the photoelectron momentum is sensitive to both the ground-state internuclear distance and its contraction upon photoionization. We present a proof-of-principle application of DFT calculations as a quantitative structural analysis tool for extracting the dynamic and static molecular geometry parameters simultaneously.
Resource Type
DOI
Date Available
Date Issued
Citation
  • Kukk, E., Travnikova, O., Mondal, S., Kimura, M., Sakai, K., Miron, C., . . . Kooser, K. (2013). Effects of molecular potential and geometry on atomic core-level photoemission over an extended energy range: The case study of the CO molecule. Physical Review A, 88(3) doi:10.1103/PhysRevA.88.033412
Academic Affiliation
Series
Keyword
Rights Statement
Funding Statement (additional comments about funding)
Publisher
Peer Reviewed
Language
Replaces
Additional Information
  • description.provenance : Approved for entry into archive by Deborah Campbell(deborah.campbell@oregonstate.edu) on 2013-11-12T16:14:32Z (GMT) No. of bitstreams: 1 ThomasTDChemistryEffectsMolecularPotential.pdf: 376385 bytes, checksum: 594b6c22353afd17bbc6c48d60a34f1b (MD5)
  • description.provenance : Submitted by Deborah Campbell (deborah.campbell@oregonstate.edu) on 2013-11-12T16:13:01Z No. of bitstreams: 1 ThomasTDChemistryEffectsMolecularPotential.pdf: 376385 bytes, checksum: 594b6c22353afd17bbc6c48d60a34f1b (MD5)
  • description.provenance : Made available in DSpace on 2013-11-12T16:14:32Z (GMT). No. of bitstreams: 1 ThomasTDChemistryEffectsMolecularPotential.pdf: 376385 bytes, checksum: 594b6c22353afd17bbc6c48d60a34f1b (MD5) Previous issue date: 2013-09-10

Relationships

Parents:

This work has no parents.

Last modified

Downloadable Content

Download PDF

Items