Ab Initio Molecular Orbital Theory on Intramolecular Charge Polarization: Effect of Hydrogen Abstraction on the Charge Sensitivity of Aromatic and Nonaromatic Species

摘要

We performed ab initio molecular orbital (MO) calculations of the response kernel, which represents the response of the intramolecular charge polarization by external electrostatic field, on the basis of the coupled perturbed Hartree-Fock equation. The response kernels of some organic molecules including pyrazine, pyrazinyl radical, acetone, and 2-hydroxypropyl radical were calculated along the present formulation.