Christopher Chantler

Electron self-energy corrections using the Welton concept for atomic structure calculations

TVB Nguyen, JA Lowe, TLH Pham, IP Grant, CT Chantler

Journal article  |  2023  |  RADIATION PHYSICS AND CHEMISTRY

The high level of accuracy achieved by atomic experiments in recent time has shone a spotlight on the need for a similarly high le..

Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation

F Wang, CT Chantler

Journal article  |  2023  |  Theoretical Chemistry Accounts

Staggered decamethyl-ferrocene (*Fc) becomes the lower energy conformer at low temperature, whereas the eclipsed conformer of ferr..

Cu Kα3,4 satellite spectrum with ab initio Auger-rate calculations

HA Melia, JW Dean, TVB Nguyen, CT Chantler

Journal article  |  2023  |  Physical Review A

This work investigates the capability of the multiconfiguration Dirac-Hartree-Fock (MCDHF) method in predicting the Cu Kα3,4 spect..

High-accuracy transmission and fluorescence XAFS of zinc at 10 K, 50 K, 100 K and 150 K using the hybrid technique.

Marcus W John, Daniel Sier, Ruwini SK Ekanayake, Martin J Schalken, Chanh Q Tran, Bernt Johannessen, Martin D de Jonge, Peter Kappen, Christopher T Chantler

Journal article  |  2023  |  J Synchrotron Radiat

The most accurate measurements of the mass attenuation coefficient for metals at low temperature for the zinc K-edge from 9.5 keV ..

Structural analysis and self-absorption correction of 1.5 mM and 15 mM Ni (II) complexes: Probing the limit of dilute systems with identical coordination number, and conditions for subtle hypothesis testing

RM Trevorah, CT Chantler

Journal article  |  2022  |  Radiation Physics and Chemistry

We apply a novel correction for the self-absorption distortion in fluorescence X-ray Absorption Spectroscopy (XAS) data collected ..

Ab initio calculations of Auger electron kinetic energies: Breadth and depth

JW Dean, CT Chantler, B Ganly

Journal article  |  2022  |  Radiation Physics and Chemistry

Ab initio theoretical calculations for Auger electron kinetic energies are presented for twenty prominent Auger peaks for the 3d t..

Theoretical calculation of characteristic radiation: multiconfiguration Dirac-Hartree-Fock calculations in scandium K alpha and K beta

JW Dean, P Pushkarna, HA Melia, TVB Nguyen, CT Chantler

Journal article  |  2022  |  JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

The characteristic x-ray spectra of 3d transition metals are a constant source of advances in atomic physics, x-ray spectrometry, ..

Multiconfiguration Dirac-Hartree-Fock theory for copper K alpha and K beta diagram lines, satellite spectra, and ab initio determination of single and double shake probabilities

TVB Nguyen, HA Melia, F Janssens, CT Chantler

Journal article  |  2022  |  PHYSICAL REVIEW A

The x-ray spectra of copper Kα and Kβ remain a topic of great interest due to the complex open-shell processes involved, with many..

Theory of copper K alpha and K beta diagram lines, satellite spectra, and ab initio determination of single and double shake probabilities

TVB Nguyen, HA Melia, F Janssens, CT Chantler

Journal article  |  2021  |  PHYSICS LETTERS A

High-accuracy MCDHF Cu Kα and Cu Kβ diagram spectra and major satellites are presented. Spectral eigenvalues reach a theoretical e..

Solvent contribution to ferrocene conformation: Theory and experiment

Feng Wang, Shawkat Islam, Christopher T Chantler

Journal article  |  2021  |  RADIATION PHYSICS AND CHEMISTRY

Solvent impacts on ferrocene configuration and the nature of its component energies. The measured infrared (IR) spectra of ferroce..