Condensed Matter

   

Attenuated Total Reflection-Fourier Transform Infrared (Atr-Ftir) Spectroscopy Study of the Nano Molecule C 13 H 20 Beli 2 Sesi Using ab Initio and Hartree-Fock Methods in the Basis Set RHF/CC-PVTZ and RHF/6-311G** (3df, 3pd): an Experimental Challenge to

Authors: Ricardo Gobat, Marcia Regina Risso Gobato, Alireza Heidari

The work characterizes the ATR-FTIR spectroscopy of the nano molecule C13H20BeLi2SeSi. Calculations obtained in the ab initio restrict Hartree-Fock method, on basis set was used to indicate that the simulated molecule C13H20BeLi2SeSi features the structure polar-apolar-polar predominant. The basis set which was used that includes RHF/CC-pVTZ and RHF/6-311G** (3df, 3pd). In the RHF/CC-pVTZ basis set, charge density in relation to RHF/6-311G** (3df, 3pd) is 50% lower. The length of the molecule C13H20BeLi2SeSi is f 15.799 (Å). The ATR-FTIR spectrum was calculated for indicating the characteristic of the nano molecule and their frequency (cm-1) were obtained in the basis set was used. The highest for ATR-FTIR scattering activities peaks are in the frequency 3.348 (cm-1) with 7.107609729 (Å4/amu) and 2.163 (cm-1) with 8.902805583 (Å4/amu) for RHF/CC-pVTZ and RHF/6-311G** (3df, 3pd), respectively. As the bio-inorganic molecule C13H20BeLi2SeSi is the basis set for a new creation of a biomembrane, later calculations that challenge the current concepts of biomembrane should advance to such a purpose.

Comments: 26 Pages. Chemistry Reports , 1-26, 2019. DOI: 10.26524/cr1911

Download: PDF

Submission history

[v1] 2019-09-05 13:28:10

Unique-IP document downloads: 2 times

Vixra.org is a pre-print repository rather than a journal. Articles hosted may not yet have been verified by peer-review and should be treated as preliminary. In particular, anything that appears to include financial or legal advice or proposed medical treatments should be treated with due caution. Vixra.org will not be responsible for any consequences of actions that result from any form of use of any documents on this website.

Add your own feedback and questions here:
You are equally welcome to be positive or negative about any paper but please be polite. If you are being critical you must mention at least one specific error, otherwise your comment will be deleted as unhelpful.

comments powered by Disqus