Year: 2019
Type: article
Abstract: The work characterizes the Raman spectrum of the new nano-molecule C13H40BeLi2SeSi /C13H19BeLi2SeSi , nano-molecule Kurumi. Calculations obtained in the methods Restrict Hartree-Fock of the first principles (ab initio), on the set of basis used indicate that the simulated molecule C13H40BeLi2SeSi /C13H19BeLi2SeSi features the structure polar-apolar-polar predominant. The set of basis used that have are correlation-consistent polarized Triple-zeta (CC-pVTZ) and Pople’s basis sets six gaussian functions in the shell, three double zeta Gaussian functions, Slater type orbitals with polarization function (6-311G** (3df, 3pd)). In the CC-pVTZ base set, the charge density in relation to 6-311G** (3df, 3pd) is 50% lower. The length of the molecule C13H40BeLi2SeSi is of 15.799Å.
Author: Ricardo Gobato
Institution: Secretaria de Estado de Educação de Minas Gerais
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W2943521170