Born-Oppenheimer molecular dynamics and electronic properties of liquid H2S: The importance of a non-local approach to dispersion interactions

Politi, J.R.S.; Martins, J.-p.; Cabral, Benedito J. Costa

doi:10.1016/j.molliq.2022.120252

Cited by 3 publications

(2 citation statements)

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“…We choose the Born–Oppenheimer molecular dynamics (BOMD) in liquid chloroform instead of the classic approach because the bowl-shaped central structure is very difficult to parametrize using classical molecular dynamics force fields. Studies of a push–pull molecule were carried out in liquid and supercritical environment and showed that in certain situations the classical force field may not be adequate. , The BOMD has also been successfully applied in studies of the dynamics and electronic structure–properties of molecules in condensed phase. − Therefore, the first-principles molecular dynamics approach is a suitable choice to circumvent the limitations of a force field for this molecule.…”

Section: Introductionmentioning

confidence: 99%

Unraveling the Impact of Flexibility and Solvent Effects on the UV–Vis Absorption Spectrum of Subphthalocyanine in Liquid Chloroform within the Born–Oppenheimer Molecular Dynamics Approach

Franco,

Cardenuto

2023

J. Phys. Chem. A

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Section: Introductionmentioning

confidence: 99%

Unraveling the Impact of Flexibility and Solvent Effects on the UV–Vis Absorption Spectrum of Subphthalocyanine in Liquid Chloroform within the Born–Oppenheimer Molecular Dynamics Approach

Franco,

Cardenuto

2023

J. Phys. Chem. A

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“…Applying methods developed in theoretical chemistry enables a comprehensive analysis of the structure and energetics of molecular systems, relying on a fundamental understanding of intermolecular interactions [ 18 , 19 , 20 , 21 , 22 ]. In the case of H 2 S∙∙∙SO 2 , there is evidence suggesting that the interactions occurring in this system are primarily associated with S∙∙∙S chalcogen–chalcogen interactions [ 23 , 24 , 25 , 26 ].…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Approach to the Structure, Vibrational Properties, and Electron Binding Energies of H2S∙∙∙SO2

Magalhães,

Cabral,

Martins

2023

Molecules

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The present study employs high-level ab initio calculations to investigate the structure, vibrational frequencies, and electronic properties of H2S∙∙∙SO2. The analysis of vibrational frequencies reveals an intramolecular vibrational energy transfer phenomenon, where energy from the stretching modes of H2S is transferred to the ν1s mode of SO2. At the CCSD(T)/aug-cc-pVQZ level, the interaction energy between H2S and SO2 is predicted to be 2.78 kcal/mol. Electron propagator theory calculations yield a HOMO–LUMO gap of 8.24 eV for H2S∙∙∙SO2. Furthermore, by utilizing ab initio results for the adiabatic ionization energy and electron affinity, the electrophilicity of H2S∙∙∙SO2 is estimated to be 2.01 eV. This value is similar to the electrophilicity of SO2, suggesting comparable reactivity and chemical behavior. The non-covalent interaction (NCI) analysis of the H2S∙∙∙SO2 complex emphasizes the significant contribution of non-covalent van der Waals interactions in its energetic stabilization.

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Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond

Brito,

Aquino,

dos Santos Politi

et al. 2024

J Comput Chem

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Ethanethiol, also known as ethyl mercaptan, is an organosulfur compound that appears as a colorless liquid with a distinctive odor. It has been detected in the interstellar medium, and its self‐association has been the subject of a few known experimental studies, where the SH vibrational mode was used. However, unlike the analogous ethanol dimer, the ethanethiol dimer has not been thoroughly explored theoretically. In this study, ethanethiol and dimers were investigated using the MP2 method with various basis sets to determine the properties and stability of these structures. For the monomer, both trans and gauche structures were computed, with the gauche conformer being more stable, consistent with the available data in the literature. Local mode decomposition analysis of monomers showed that the CH2 rocking mode, associated with the CSH bending, is present only for the gauche isomer aligning with the experimental assignments. Furthermore, eight stable dimer configurations were identified and categorized into three groups: trans–trans, gauche–gauche, and trans–gauche isomers. Among these, the trans–gauche isomer was found to be the most stable. Dispersion is the dominant term for the ethanethiol dimer.

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Born-Oppenheimer molecular dynamics and electronic properties of liquid H2S: The importance of a non-local approach to dispersion interactions

Cited by 3 publications

References 71 publications

Unraveling the Impact of Flexibility and Solvent Effects on the UV–Vis Absorption Spectrum of Subphthalocyanine in Liquid Chloroform within the Born–Oppenheimer Molecular Dynamics Approach

Unraveling the Impact of Flexibility and Solvent Effects on the UV–Vis Absorption Spectrum of Subphthalocyanine in Liquid Chloroform within the Born–Oppenheimer Molecular Dynamics Approach

Ab Initio Approach to the Structure, Vibrational Properties, and Electron Binding Energies of H2S∙∙∙SO2

Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond

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