Theory developments and applications of next-generation QTAIM (NG-QTAIM)
Abstract
In this contribution, the historical context of next-generation quantum theory of atoms in molecules (NG-QTAIM) is provided along with recent theoretical developments and a selection of applications. NG-QTAIM is currently the only vector-based quantum chemical theory since all other quantum chemical theories are scalar-based. As a consequence, NG-QTAIM can be used to investigate directional phenomena that include chiral discrimination, conical intersections, tunneling pathways of the flip rearrangement between permutation-inversion isomers and competitive ring opening reactions. Areas of suggested future development include molecular device environments such as laser irradiation and the prediction of asymmetric synthetic reactions toward the stereocontrol of chiral products are discussed.
Publication Title
Advances in Quantum Chemical Topology Beyond Qtaim
Recommended Citation
Nie, X., Yang, Y., Xu, T., Kirk, S., & Jenkins, S. (2022). Theory developments and applications of next-generation QTAIM (NG-QTAIM). Advances in Quantum Chemical Topology Beyond Qtaim, 111-163. https://doi.org/10.1016/B978-0-323-90891-7.00014-1
