Fourier Grid Hamiltonian Method for calculating the Einstein coefficients, Franck–Condon factors, r-Centroids, average internuclear separations and radiative lifetimes for N2 and CO molecules

Dixit, Manasvi; Srivastava, Amar; Tembe, B. L.

doi:10.1016/j.jocs.2015.06.002

Cited by 6 publications

(3 citation statements)

References 46 publications

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“…In our framework, the interactions governing solvent–solvent, solvent–solute, and solute–solute dynamics are considered to be pairwise additive, encompassing both Lennard-Jones and Columbic components. Complete details of methodology and simulation protocols can be found in our previous work. , The PMF are extensively used to determine the stability of the contact pair, solvent-assisted pair, solvent-shared pair, and solvent-separated pair. − ,− The computation of the ion pair’s PMF, denoted as W ( r ), within the solvent milieu is achievable through the approach, which has been discussed extensively in our previous work and defined as − W ( r ) = prefix− ∫ r 0 r ′ normalΔ F ( r ′ ) normald r ′ + 2 k B T ln r r 0 …”

Section: Methods and Computational Detailsmentioning

confidence: 99%

“…The potentials of mean force (PMF) has been extensively utilized to unveil the ion pairing within ILs in aqueous solutions as well as ion pairing in mixed polar mixtures. − Notably, the structural and dynamic attributes of water-alkyl-3-methylimidazolium IL mixtures exhibit dependence on both anion hydrophobicity and cation chain length . Meanwhile, Chen et al have extensively employed molecular force fields to simulate both the crystalline and liquid states of [BMIM]Cl as well as its binary mixtures with ethanol, shedding light on their structural characteristics.…”

Section: Introductionmentioning

confidence: 99%

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Ionic Pairing and Selective Solvation of Butylmethylimidazolium Chloride Ion Pairs in DMSO–Water Mixtures: A Comprehensive Examination via Molecular Dynamics Simulations and Potentials of Mean Force Analysis

Dixit,

Hajari,

Meti

et al. 2024

J. Phys. Chem. B

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Ionic liquids (ILs) with dimethyl sulfoxide (DMSO) and water act as a promising solvent medium for the dissolution of cellulose in an efficient manner. To develop a proper solvent system, it is really important to understand the thermodynamics of the molecular solutions consisting of ILs, DMSO, and water. The ion-pairing propensity of the ILs in the presence of DMSO and water plays a crucial role in governing the property of the solvent mixtures. Employing all-atom molecular dynamics simulations, we estimate the potentials of mean force between BMIM + and Cl − ions in DMSO−water mixtures. Analysis reveals a significant increase in the thermodynamic stability of both contact ion pair (CIP) and solvent-assisted ion pair (SAIP) states with a rising DMSO mole fraction. Thermodynamic assessments highlight the entropic stabilization of CIP states and SAIP states in pure water, in DMSO−water mixtures, and in pure DMSO. The structural analysis reveals that in comparison to the DMSO local density, the local water density is relatively very high around ion pairs, more specifically in the solvation shell of a chloride ion. Preferential binding coefficients also consistently indicate exclusion of DMSO from the ion pair in DMSO−water mixtures. To enhance our understanding regarding the solvent molecules kinetics around the ion pairs, the survival probabilities of DMSO and water are computed. The calculations reveal that the water molecules prefer a prolonged stay in the solvation shell of Cl − ions.

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Section: Methods and Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ionic Pairing and Selective Solvation of Butylmethylimidazolium Chloride Ion Pairs in DMSO–Water Mixtures: A Comprehensive Examination via Molecular Dynamics Simulations and Potentials of Mean Force Analysis

Dixit,

Hajari,

Meti

et al. 2024

J. Phys. Chem. B

Self Cite

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“…dissociation processes. In figure 2 the comparison for the Einstein coefficients from the vibrational levels of the A state to specific vibrational levels of the ground state are compared with results in [37], these last well reproduced with the Rydberg-Klein-Rees (RKR) approach also in [38].…”

Section: Introductionmentioning

confidence: 94%

Electron-CO excitation and ionization cross sections for plasma modeling

Laricchiuta¹,

Pietanza²,

Capitelli³

et al. 2018

Plasma Phys. Control. Fusion

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The influence of the internal energy content, either vibrational or electronic, on the probability of CO elementary processes induced by electron-impact is investigated. In particular the vibronic excitations of the first singlet state of the CO spectrum, A 1 Π, are derived in the framework of the similarity approach, characterizing also the radiative properties to the ground electronic state. Moreover the ionization of the ground state to the first three states of the molecular ion are calculated with the binary-encounter-dipole model, investigating the branching ratio of the three channels and their vibrational dependence. Finally the total ionization of the CO metastable a 3 Π state is considered in the binary-encounter-Bethe approach.

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Transition properties of the X1Σ+, I1Σ−, A1Π, D1Δ, B1Σ+, and a3Π states of carbon monoxide

Zhang

Shi

2021

Computational and Theoretical Chemistry

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Fourier Grid Hamiltonian Method for calculating the Einstein coefficients, Franck–Condon factors, r-Centroids, average internuclear separations and radiative lifetimes for N2 and CO molecules

Cited by 6 publications

References 46 publications

Ionic Pairing and Selective Solvation of Butylmethylimidazolium Chloride Ion Pairs in DMSO–Water Mixtures: A Comprehensive Examination via Molecular Dynamics Simulations and Potentials of Mean Force Analysis

Ionic Pairing and Selective Solvation of Butylmethylimidazolium Chloride Ion Pairs in DMSO–Water Mixtures: A Comprehensive Examination via Molecular Dynamics Simulations and Potentials of Mean Force Analysis

Electron-CO excitation and ionization cross sections for plasma modeling

Transition properties of the X1Σ+, I1Σ−, A1Π, D1Δ, B1Σ+, and a3Π states of carbon monoxide

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