Abstract
The Hilbert space approach to the internal (isoelectronic) hardness and softness kernels is presented at the global and subsystem resolutions. A separation of components due to the intramolecular polarization (P) and external charge transfer (CT) is performed by projections into the complementary subspaces spanned by the P-vectors, eigenvectors of the molecular linear response operator, and the constant CT-vector. The quantities reflecting the P–CT coupling are discussed and explicit transformations between the (P, CT)-resolved perturbations and responses are reported.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.