Calculations of Intermolecular Interaction Energies

Amos, A. T.; Crispin, R.J.

doi:10.1016/b978-0-12-681902-1.50007-7

Cited by 2 publications

(2 citation statements)

References 108 publications

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“…Since the charge on the CH bond is not disposed exactly at center, this bond has a minor dipole moment. Apparently the point model is most appropriate for treating direct electrostatic interactions; dispersion energy should better be calculated via the bond interaction method [53].…”

Section: Methods Of Calculating Interactions Between Large Moleculesmentioning

confidence: 99%

“…The total polarizability of the molecule can alternatively be expressed in terms of the polarizability of bonds, information on which may be found in Ref. 53. Still another way of determining the dynamic polarizability of molecules is to use the experimental values of oscillator forces, refractive index, and other parameters, and the theory of moments see .…”

Section: Long-range Intermolecular Interactionsmentioning

confidence: 99%

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Modern state of intermolecular interaction theory

Kaplan

1979

Int J of Quantum Chemistry

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Section: Methods Of Calculating Interactions Between Large Moleculesmentioning

confidence: 99%

Section: Long-range Intermolecular Interactionsmentioning

confidence: 99%

Modern state of intermolecular interaction theory

Kaplan

1979

Int J of Quantum Chemistry

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Molecular Interactions in Particular Van der Waals Nanoclusters

Jungclas

Komarov

Popova

et al. 2016

Zeitschrift Für Naturforschung A

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A method is presented to analyse the interaction energies in a nanocluster, which is consisting of three neutral molecules bound by non-covalent long range Van der Waals forces. One of the molecules (M0) in the nanocluster has a permanent dipole moment, whereas the two other molecules (M1 and M2) are non-polar. Analytical expressions are obtained for the numerical calculation of the dispersion and induction energies of the molecules in the considered nanocluster. The repulsive forces at short intermolecular distances are taken into account by introduction of damping functions. Dispersion and induction energies are calculated for a nanocluster with a definite geometry, in which the polar molecule M0 is a linear hydrocarbon molecule C5H10 and M1 and M2 are pyrene molecules. The calculations are done for fixed distances between the two pyrene molecules. The results show that the induction energies in the considered three-molecular nanocluster are comparable with the dispersion energies. Furthermore, the sum of induction energies in the substructure (M0, M1) of the considered nanocluster is much higher than the sum of induction energies in a two-molecular nanocluster with similar molecules (M0, M1) because of the absence of an electrostatic field in the latter case. This effect can be explained by the essential intermolecular induction in the three-molecular nanocluster.

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Calculations of Intermolecular Interaction Energies

Cited by 2 publications

References 108 publications

Modern state of intermolecular interaction theory

Modern state of intermolecular interaction theory

Molecular Interactions in Particular Van der Waals Nanoclusters

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