Resolution of molecular polarizabilities of CH3-X and CH3-CH2-X derivatives into atomic terms

Authors
<div class="autor_fcen" id="9335">Zitto, M.E.</div>; <div class="autor_fcen" id="1469">Caputo, M.C.</div>; <div class="autor_fcen" id="3115">Ferraro, M.B.</div>; Lazzeretti, P.
Publication Year
2001
Language
English
Format
article
Status
Published version
Description
The resolution of molecular electric dipole polarizabilities into atomic contributions was studied in the context of methyl and ethyl derivatives, CH3-X and CH3-CH2-X. The reliability of the partitioning schemes allowing for adhoc quantum chemical tools was also tested. Results depicted a good degree of the transferability from molecule to molecule as shown by the evaluation of gross atomic isotropic contributions for carbon, hydrogen, and heteroatoms.
Fil:Zitto, M.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Source
J Chem Phys 2001;114(9):4053-4057
Subject
Atoms
Computational methods
Derivatives
Polarization
Substitution reactions
Electric dipole
Molecular polarizabilities
Molecular dynamicsPB - American Inst of PhysicsCP - Woodbury, NY, United States
Access level
Open access
License
http://creativecommons.org/licenses/by/2.5/ar
Repository
Biblioteca Digital (UBA-FCEN)
Institution
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identifier
snrd:HASH01b737f1e4a37f0d40bc7772