Collision-induced absorption in liquid carbon tetrachloride

Llanta, E.; Rey, Rossend

doi:10.1016/s0009-2614(01)00385-2

Cited by 22 publications

(19 citation statements)

References 33 publications

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“…This fact greatly facilitates the construction of fluctuating charge models: the J parameters can be optimized to reproduce the experimenal values of the polarization tensor components, while the electronegativities can be tuned to reproduce any charge set of choice ͑often designed to reproduce multipole moments͒. Such approach has been successfully applied to neat carbon tetrachloride 84 and similar chloromethanes. 85 …”

Section: A Fluctuating Chargesmentioning

confidence: 99%

“…Therefore the J values can be optimized so that the best possible accord for induced dipole moments at short distances is obtained ͑it is also interesting to note that the carbon hardness does not contribute to the molecular polarizability͒. Subsequently, only the results with the model used by Llanta and Rey 84 to study induced absorption in liquid carbon tetrachloride will be reported since, as will be shown within, no significant improvement ͓based on Eq. ͑9͔͒ is possible.…”

Section: Carbon Tetrachloridementioning

confidence: 99%

“…Also in Fig. 5 the results from a fluctuating charge model 84 are included. Its performance is almost identical to the five point dipole model that has been just discussed.…”

Section: B Carbon Tetrachloridementioning

confidence: 99%

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On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge

Masia

Probst

Rey

2004

The Journal of Chemical Physics

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The three main methods to implement molecular polarization ͑point dipoles, fluctuating charges, and shell model͒ are tested against high level ab initio calculations for a molecule ͑water, carbon tetrachloride͒ close to a point charge ͑at the distance of a lithium or magnesium ion͒. The goal is to check whether an approximation ͑linear polarization͒ strictly valid at large intermolecular distances is sufficiently accurate for liquid state molecular dynamics simulations, where strong polarization effects are to be expected at short separations. The monitored observable is the molecular dipole moment as a function of the charge-molecule distance for selected molecular orientations. Analytic formulas are derived for the components of the molecular polarization tensor, facilitating the optimization of the performance for each polarization method as a function of its underlying parameters. Overall, the methods studied provide a remarkably good representation of the induced dipole, with no divergences appearing even at the shortest distances. For water close to a monovalent point charge the point dipole model, implemented with one or three dipoles, accurately reproduces the water dipole moment at all distances. Deficiencies appear as the molecular polarizability and/or charge increase: basically, the ab initio induced moments grow faster at intermediate distances than the linear increase characteristic of the phenomenological polarization methods, suggesting that nonlinear effects ͑hyperpolarizability͒ cannot be neglected in these cases. Regarding the capabilities of each method, the point dipole method is the one that performs best overall, with the shell model achieving acceptable results in most instances. The fluctuating charge method shows some noticeable limitations for implementations of comparable complexity ͑in terms of the number of sites required͒.

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Section: A Fluctuating Chargesmentioning

confidence: 99%

Section: Carbon Tetrachloridementioning

confidence: 99%

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On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge

Masia

Probst

Rey

2004

The Journal of Chemical Physics

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“…Tetrahalomethanes with T d molecular symmetry have been the subject of many experimental and computational studies [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] . Compounds with lower symmetry (C 3v or C 2v ) have attracted so far some attention from the experimental groups 12,[18][19][20] , but very little work has been done from a computational point of view.…”

Section: Introductionmentioning

confidence: 99%

The plastic and liquid phases of CCl3Br studied by molecular dynamics simulations

Caballero

Zuriaga

Carignano

et al. 2012

The Journal of Chemical Physics

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We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3 Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a very similar way. The only differences occur at very short molecular separations, which are shown to be very rare. The rotational dynamics was explored using time correlation functions of the molecular bonds. We found that the relaxation dynamics corresponds to an isotropic diffusive mode for the liquid phase, but departs from this behavior as the temperature is decreased and the system transitions into the plastic phase.

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“…Furthermore, some fluctuating charge models21–31 based on the electronegativity equalization principle,32–42 were proposed to overcome the limitation in the fixed charge model. They have given very satisfactory results in many aspects, such as the study of liquid water,30, 43–45 interactions of amino acid residues,26, 46 polarization effects in organic liquids,47, 48 spectral properties of liquid methanol,49 electron transfer in water50 and dynamical properties of polyatomic ionic systems 51…”

Section: Introductionmentioning

confidence: 99%

Study of peptide conformation in terms of the ABEEM/MM method

Yang¹,

Zhang²

2005

J Comput Chem

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The ABEEM/MM model (atom-bond electronegativity equalization method fused into molecular mechanics) is applied to study of the polypeptide conformations. The Lennard-Jones and torsional parameters were optimized to be consistent with the ABEEM/MM fluctuating charge electrostatic potential. The hydrogen bond was specially treated with an electrostatic fitting function. Molecular dipole moments, dimerization energies, and hydrogen bond lengths of complexes are reasonably achieved by our model, compared to ab initio results. The ABEEM/MM fluctuating charge model reproduces both the peptide conformational energies and structures with satisfactory accuracy with low computer cost. The transferability is tested by applying the parameters of our model to the tetrapeptide of alanine and another four dipeptides. The overall RMS deviations in conformational energies and key dihedral angles for four di- or tetrapeptide, is 0.39 kcal/mol and 7.7 degrees . The current results agree well with those by the accurate ab initio method, and are comparable to those from the best existing force fields. The results make us believe that our fluctuating charge model can obtain more promising results in protein and macromolecular modeling with good accuracy but less computer cost.

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Collision-induced absorption in liquid carbon tetrachloride

Cited by 22 publications

References 33 publications

On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge

On the performance of molecular polarization methods. I. Water and carbon tetrachloride close to a point charge

The plastic and liquid phases of CCl3Br studied by molecular dynamics simulations

Study of peptide conformation in terms of the ABEEM/MM method

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