Abstract

We present the variation-perturbation method for calculating dynamic third-order molecular hyperpolarizabilities. After a summary of the general theory, we report calculations on the water molecule, using the CNDO approximation with an extended basis set, and a truncated expansion of the trial second-order wavefunction that includes only singlyexcited Slater determinants. In the static limit, the results are found to compare well with the best ab initio values. The dispersion of the cubic hyperpolarizability tensor is also calculated.

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 call

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.