Abstract
The variation-perturbation technique is applied to the calculation of the electric polarizability tensor of diatomic molecules within the CNDO/2 approximation. The results obtained in this paper are similar to those found in the non-empirical variation-perturbation approach within the minimal STO basis set. They are also compared with other CNDO/2 calculations and with existing experimental data. It follows from this comparison that the CNDO/2 variation-perturbation method does not allow for the calculation of the polarizability anisotropies. On the other hand, the rotational average of the polarizability tensor can be predicted in agreement with both the experimental data and nonempirical results.
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.
