title: The interaction of CCl4with Ng (Ng = He, Ne, Ar), O2, D2O and ND3: rovibrational energies, spectroscopic constants and theoretical calculations.
abstract: This investigation generated rovibrational energies and spectroscopic constants for systems of CCl4with Ng (Ng = He, Ne, Ar), O2, D2O and ND3from 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-ND3complexes. The charge displacement from the latter systems are one order of magnitude higher than the values from literature for CCl4and He, Ne, Ar and O2systems, and show significant deviations between DFT and Hartree-Fock values not previously reported in the literature.
authors.affiliation: Instituto de Física, Universidade de Brasília (UnB), PO Box 04455, Brasília, DF, 70919-970, Brazil.
authors.forename: Rhuiago M
authors.initials: RM
authors.lastname: de Oliveira
authors.affiliation: Instituto de Física, Universidade de Brasília (UnB), PO Box 04455, Brasília, DF, 70919-970, Brazil.
authors.forename: Luiz F
authors.initials: LF
authors.lastname: Roncaratti
authors.affiliation: Faculdade de Biotecnologia, Instituto de Ciências Biológicas, Universidade Federal do Pará (UFPA), Belém, PA, 66075-110, Brazil. lgm@ufpa.br.
authors.forename: Luiz Guilherme M
authors.initials: LG
authors.lastname: de Macedo
authors.affiliation: Instituto de Física, Universidade de Brasília (UnB), PO Box 04455, Brasília, DF, 70919-970, Brazil.
authors.forename: Ricardo
authors.initials: R
authors.lastname: Gargano
keywords: Ab initio; Charge displacement function; Halogen bond; Improved Lennard-Jones; Rovibrational spectra