Journal Title
Title of Journal: J Mol Model
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Abbravation: Journal of Molecular Modeling
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Publisher
Springer Berlin Heidelberg
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Authors: Rhuiago M de Oliveira Luiz F Roncaratti Luiz Guilherme M de Macedo Ricardo Gargano
Publish Date: 2017/02/21
Volume: 23, Issue: 3, Pages: 87-
Abstract
This investigation generated rovibrational energies and spectroscopic constants for systems of CCl4 with Ng Ng = He Ne Ar O2 D2O and ND3 from scattering experimental data and the results presented are of interest for microwave spectroscopy studies of small halogenated molecules The rovibrational spectra were obtained through two different approaches Dunham and DVR within the improved Lennard Jones ILJ model Spectra were also generated within ordinary Lennard Jones and deviations suggest that the ILJ model should be preferred due to interactions beyond dispersion forces presented in these systems Data from the literature and additional high level quantum mechanical calculations presented in this work show that these systems should not be considered as van der Waals complexes due to halogen bonding HB interactions and this is especially true for the CCl4–D2O and CCl4–ND3 complexes The charge displacement from the latter systems are one order of magnitude higher than the values from literature for CCl4 and He Ne Ar and O2 systems and show significant deviations between DFT and HartreeFock values not previously reported in the literatureLGMM acknowledges CNPq Conselho Nacional de Desenvolvimento Científico e Tecnológico Brazilian Agency for his postdoctoral scholarship grant no 157843/20157 LGMM also thanks Prof Sergio Rampino Scuola Normale Superiore Pisa Italy for kindly sharing his program “Cubes” The authors thank FINATEC Fundação de Empreendimentos Científicos e Tecnológicos and FAPDF Fundação de Apoio à Pesquisa do Distrito Federal for financial support
Keywords:
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