Year-end Sale % OFF 
Abstract
Semiempirical quantum chemistry methods offer a very interesting compromise between accuracy and computational complexity. The low-frequency vibration modes of three crystalline materials, namely, polyethylene, poly(vinylidene fluoride) form II, and α-D-glucose, have been studied using the PM6 and PM7 Hamiltonians in order to assess the performance of NDDO methods in the interpretation of terahertz spectra. The results have been compared with the available experimental data and former calculations performed using alternative methods. NDDO calculations are in good qualitative or semiquantitative agreement with the experimentally observed terahertz spectra.
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.
