Beyond Energetic and Scalar measures with Vector Fields: Next Generation QTAIM
Beyond Energetic and Scalar measures with Vector Fields: Next Generation QTAIM
- Event time: 1:00pm until 2:00pm
- Event date: 26th May 2023
- Speaker: Samantha Jenkins (Hunan Normal University)
- Location: Higgs Centre Seminar Room, Room 4305, James Clerk Maxwell Building (JCMB) (James Clerk Maxwell Building (JCMB)) James Clerk Maxwell Building Peter Guthrie Tait Road Edinburgh EH9 3FD GB
Event details
Next Generation Quantum Theory of Atoms in Molecules (NG-QTAIM) is constructed from the eigenvectors of the Hessian of the total (real-space) charge density distribution ρ(r) field and can also use the eigenvectors of the stress tensor σ(r) and the Ehrenfest Force F(r) = -∙σ(r). NG-QTAIM can, for instance, be used to distinguish enantiomers, isotopomers undergoing normal modes of vibration, predict ring-opening reaction products, ground and excited states at a conical intersection and predict reaction pathways of permutation-inversion isomers. Molecular and solid state systems as well as surfaces may also be considered. As a consequence, NG-QTAIM can uniquely be used to investigate iso-energetic phenomena where the total reliance on differences in geometric measures, i.e. positions of nuclei, is removed. In partnership with non-ionizing ultra-fast laser irradiation, NG-QTAIM has been demonstrated as a useful tool in the emerging field of ultra-fast dynamics which will be essential for the design and control of molecular materials in external fields.
Steven R. Kirk and Samantha Jenkins, “Beyond energetic and scalar measures: Next generation quantum theory of atoms in molecules”, WiRES: Computational Molecular Science 12, 6, e1611, 2022. DOI: 10.1002/wcms.1611
Samantha will be in the Higgs Centre in person.
Event resources
About Higgs Centre colloquia
The Higgs Centre Colloquia are a fortnightly series of talks aimed at a wide-range of topical Theoretical Physics issues..