The dimer interaction and lattice energy of ethylene and pyrazine in the multipole expansion; a comparison with atom-atom potentials

Mulder, Fred; Huiszoon, C.

doi:10.1080/00268977700102501

Cited by 55 publications

(36 citation statements)

References 60 publications

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“…cules. The coefficients C,, for H, C, 0 , and C1 were determined and from C6 terms of the (H20), and CC1,H.. .OH, complexes which, in turn were evaluated by using the non-empirical Un-[2] AGTO = -RT In KT sold approximation (12)(13)(14). It is clear from the definition of Conditions favoring the right hand side in [l] were found to be: (a) favorable changes in polar interactions in the Hartree-Fock energy, (b) dispersion interactions, and (c) favorable (i.e.…”

Section: Introductionmentioning

confidence: 99%

Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH₄, CH₃Cl, CH₂Cl₂, CHCl₃, CCl₄, and an O—H … O hydrogen bond

Hobza¹,

Sándorfy²

1984

Can. J. Chem.

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Section: Introductionmentioning

confidence: 99%

Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH₄, CH₃Cl, CH₂Cl₂, CHCl₃, CCl₄, and an O—H … O hydrogen bond

Hobza¹,

Sándorfy²

1984

Can. J. Chem.

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“…The differences between the results of Mulder & Huiszoon (1977) and the present results are small over most of the different orientations. The origin of these differences may be due both to the slight underestimation of the multipole moments and to differences in the respective methods of calculation.…”

Section: Discussionmentioning

confidence: 34%

“…The origin of these differences may be due both to the slight underestimation of the multipole moments and to differences in the respective methods of calculation. The calculation of Mulder & Huiszoon (1977) was based on the interaction between molecular point multipoles for which the sum of the orders of the multipoles on the two interacting molecules did not exceed seven. In the present work the calculation is based on the interaction between atomic-centered multipoles, thus the series expansion of the electrostatic interaction energy employed here is carried to a larger number of terms than that of Mulder & Huiszoon (1977).…”

Section: Discussionmentioning

confidence: 99%

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Electrostatic molecular interaction from X-ray diffraction data. II. Test on theoretical pyrazine data

Feil¹,

Moss²

1983

Acta Cryst Sect A

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In a previous paper [Moss & Feil (1981). Acta Cryst.A37, 414-421] a method was reported to calculate the electrostatic potential and the electrostatic interaction energy from single-crystal X-ray diffraction data. The method was applied to experimental pyrazine data; however, owing to the relatively low quality of the data, the results were inconclusive. In the present paper the results are presented of a model study in which the method has been applied to the analysis of ideal error-free diffraction data calculated from a theoretical wavefunction. The molecular quadrupole moments and the electrostatic interaction energies of two pyrazine molecules thus obtained are in very good agreement with the corresponding results derived directly from the wavefunction. Thus the proposed method may be used to determine the long-range electrostatic component of molecular interactions from highly accurate X-ray diffraction data.

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“…Thus, the Coulomb field of an atom that is electrically polarized is highly anisotropic, and the net charge and polarization of an atom clearly depend on its bonding environment. Accordingly, several authors have pro-0567-7394/79/030366-05501.00 posed various elaborations of the atom-atom potential for dealing explicitly with the electrostatic energy term (Fyfe & Harold-Smith, 1976a;Mulder & Huiszoon, 1977;Smit, Derissen & van Duijneveldt, 1977;C arozzo, Corongiu, Petrongolo & Clementi, 1978).…”

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The electrostatic term in lattice-energy calculations: C₂H₂, CO₂and C₂N₂

Hirshfeld¹,

Mirsky²

1979

Acta Cryst A

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The widely used atom-atom approximation for evaluating intermolecular energies is deficient in its treatment of the electrostatic interactions. Latticeenergy calculations have been performed for three crystal structures with explicit incorporation of the electrostatic energy, at three levels of approximation, based on Hartree-Fock molecular charge distributions. Although the molecules chosen are all non-polar, the electrostatic term in each case provides most of the calculated lattice energy and leads to an appreciable contraction of the predicted equilibrium cell dimensions. In cyanogen the electrostatic contribution appears necessary to account for the observed orthorhombic structure rather than an alternative cubic form. Treating each molecule as a point quadrupole severely overestimates the interaction energies of nearest-neighbor molecules but for more distant neighbors agrees fairly well with more detailed models of the molecular charge distribution. Assigning point charges to the several atoms is an adequate approximation for the three systems examined but greater flexibility is likely to be required for molecules of lower symmetry.

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The dimer interaction and lattice energy of ethylene and pyrazine in the multipole expansion; a comparison with atom-atom potentials

Cited by 55 publications

References 60 publications

Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH₄, CH₃Cl, CH₂Cl₂, CHCl₃, CCl₄, and an O—H … O hydrogen bond

Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH₄, CH₃Cl, CH₂Cl₂, CHCl₃, CCl₄, and an O—H … O hydrogen bond

Electrostatic molecular interaction from X-ray diffraction data. II. Test on theoretical pyrazine data

The electrostatic term in lattice-energy calculations: C₂H₂, CO₂and C₂N₂

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The dimer interaction and lattice energy of ethylene and pyrazine in the multipole expansion; a comparison with atom-atom potentials

Cited by 55 publications

References 60 publications

Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH4, CH3Cl, CH2Cl2, CHCl3, CCl4, and an O—H … O hydrogen bond

Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH4, CH3Cl, CH2Cl2, CHCl3, CCl4, and an O—H … O hydrogen bond

Electrostatic molecular interaction from X-ray diffraction data. II. Test on theoretical pyrazine data

The electrostatic term in lattice-energy calculations: C2H2, CO2and C2N2

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Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH₄, CH₃Cl, CH₂Cl₂, CHCl₃, CCl₄, and an O—H … O hydrogen bond

Quantum chemical and statistical thermodynamic investigations of anesthetic activity. 3. The interaction between CH₄, CH₃Cl, CH₂Cl₂, CHCl₃, CCl₄, and an O—H … O hydrogen bond

The electrostatic term in lattice-energy calculations: C₂H₂, CO₂and C₂N₂