Abstract
The simplified sum-over-states (SOS) and missing-orbital analysis methods are introduced. The former aims to calculate the molecular polarizabilities in the framework of ab initio SCF theory, and the latter to analyze the calculated polarizabilities. The utility of the combination of these methods is demonstrated for the benzene derivatives, e.g. p-nitroaniline (PNA) and p-cyanoaniline (PCA). The calculated first-order hyperpolarizabilities (β) agree well with those of both CPHF calculations and experimental results. The missing-orbital analysis shows that β for PCA is contributed by both forward and backward charge transfer (CT) related to “out-of-plane” and “in-plane” orbitals, respectively. In contrast, β for PNA is confirmed to be explained fully by the conventional two-state model characterized by strong forward CT.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: 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.
