Abstract
In this manuscript, a relatively simple and inexpensive INDO/SCI finite-field (FF) method for calculating polarizabilities (α) is demonstrated to give good agreement with results obtained by both the INDO/MRD/SDCI sum-over-states routine and published results using the RPA method. The FF method is as effective as the other techniques in predicting both ground and excited state α's in all substituted and unsubstituted polyenes studied. We observe the correlation described by Marder and co-workers between bond-order-alternation (BOA) and dipolar properties, such as the change in α between the ground and excited states (Δα). In addition, qualitative, but not quantitative, agreement is seen between the calculated Δα's of polar polyenes and those measured by Stark-effect spectroscopy.
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.
