This month Quantemol welcomed visiting professor Dr. Oleg Zatsarinny from Drake University, USA. Over several years Dr Zatsarinny has developed a relativistic method to model electron interactions with atoms based on the Belfast Atomic R-Matrix codes. This new method can be used to calculate elastic, inelastic, electron excitation, ionisation, differential and momentum transfer cross sections in addition to bound-structure calculations and importantly for CORINF collaboration on photoionisation cross sections. The approach calculates the atomic target and continuum orbitals using B-Spline basis sets as opposed to the standard Gaussian basis sets and is called the B-Spline and Dirac B-Spline R-Matrix method.
Quantemol can now offer relativistic atomic consultancy projects which deploy the Multi-Configuration Hartree Fock methods, developed by Professor Charlotte Froese Fisher, to calculate atomic target states and several modules from the Belfast Atomic R-Matrix codes as well as the B-Spline R-Matrix method.
Precise cross sections data produced by B-spline R-matrix provides an invaluable source of data on atomic spectrum and a theoretical base for measurements in optical spectroscopy and mass spectrometry as well as exploration of new sources of light.
Several calculations and reactions comparisons performed during Dr Zatsarinny’s visit are due for publication, submitted in collaborations to peer reviewed journals.
Quantemol is expanding its software suite to a include B-spline R-matrix component in addition to its existing software Quantemol-N which uses the UK Polyatimic R-Matrix method to model electron interactions with molecules, Quantemol-VT to model 2D low pressure plasma using Hybrid Equipment Plasma Model and Quantemol-P to design plasma chemistry sets with zero dimensional Global_Kin model. This new software will make the B-Spline R-Matrix method accessible for industrial use to calculate cross section data on atomic cross sections.
Please contact us for more information on our work in atomic electron and photon collision cross sections on info@quantemol.com.
