The Atom-Atom Potential Method

Pertsin, Alexander J.; Kitaigorodsky, Alexander I.

doi:10.1007/978-3-642-82712-9

Cited by 261 publications

(120 citation statements)

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“…The atom-atom potential method has been very successfully applied to modelling a wide range of materials, and some of the early development and applications are described by Pertsin and Kitaȋgorodskiȋ [19].…”

Section: The Atom-atom Potential (Force Field) Methodsmentioning

confidence: 99%

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Computational Methods for the Assignment of Vibrational Modes in Crystalline Materials

Tomerini

Day

2012

Terahertz Spectroscopy and Imaging

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In this chapter we provide a description of the computational tools used for the calculation of the terahertz absorption spectrum of a crystalline material, with a particular focus on molecular crystals. We explain using examples why it is not correct to use the normal modes of vibration of an isolated molecule to understand the vibrational spectrum of a material in the terahertz range, but that the features in this spectral region are largely related to intermolecular interactions. It is, therefore, necessary to use methods that consider the periodicity of the crystal structure. We describe the two main methods used for the calculation of the vibrational frequencies and their absorption intensities of a crystal: lattice dynamics and molecular dynamics, providing examples showing the benefits and limitations of each method.

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Section: The Atom-atom Potential (Force Field) Methodsmentioning

confidence: 99%

“…In most atom-atom calculations, there are three types of terms in the force field used to describe the interactions between atoms [19]: repulsion-dispersion; electrostatics and intramolecular terms.…”

Section: The Atom-atom Potential (Force Field) Methodsmentioning

confidence: 99%

Computational Methods for the Assignment of Vibrational Modes in Crystalline Materials

Tomerini

Day

2012

Terahertz Spectroscopy and Imaging

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“…The value p SS ϭ23 for S atoms is consistent with previous experimental S¯S atom-atom potentials. 40,41,43 A simple calculation shows that the standard Buckingham potential is recovered when qϭ1 and standard Lennard-Jones 6-12 potential is recovered when q Ϸ0. In many cases, the calculations have shown that q must be greater than 1 to get a better simulation at high pressures.…”

Section: ͑2͒mentioning

confidence: 94%

“…1-4, from the well-known SlaterKirkwood equation. 40 The atomic polarizabilities and the effective number of electrons in B GB are taken from Refs. 40-42.…”

Section: ͑2͒mentioning

confidence: 99%

Calculation of crystal and molecular structures of carbon disulfide CS2

Thiéry¹,

Rérat²

2005

The Journal of Chemical Physics

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Crystal and molecular structures of carbon disulfide CS(2) were investigated by molecular packing analysis with a computed dynamical model. This model includes thermal motions, molecular deformations, and anisotropic atomic repulsive interactions. Several crystalline structures with orthorhombic symmetry Cmca have been found by the calculation. The lowest energy structure agrees with the experimental one. The temperature dependence of the crystal structure parameters reproduces the general features and the particular increase with decreasing temperature of the lattice parameter c (and orientational angle psi) as determined by x-ray diffraction or neutron scattering experiments. The pressure behavior of the crystal structure parameters up to 12 GPa at room temperature is also correctly reproduced.

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“…1 Perhaps the most effective current approach for calculation of the lattice energy has involved the use of the parametrized Buckingham or Lennard-Jones potentials. 2 These calculations have often complemented experimental studies that have focused on the lattice dynamics that are governed by the potential energy. Lattice vibrational energies of a number of molecular crystals have been measured by Raman spectroscopy and in several cases the symmetries of the modes have been assigned.…”

Section: Introductionmentioning

confidence: 99%

Anisotropic anharmonicity of lattice and molecular vibrations of 1,2,4,5-tetrabromobenzene determined by piezomodulated Raman spectroscopy

White

Eckhardt

1995

The Journal of Chemical Physics

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Strain-induced coupling constants for the anharmonicity of Raman-active lattice and certain molecular modes of vibration in 1,2,4,5-tetrabromobenzene ͑TBB͒ crystals have been determined using piezomodulated Raman spectroscopy. These constants, which are directly related to the first anharmonic term in the potential energy expansion for lattice dynamical calculations, are a quantitative measurement of the modal anharmonicities in the TBB molecular crystal. Application of uniaxial stress in the experiments permits the anisotropy of the anharmonicity to be determined as well as its magnitude. The TBB lattice modes are significantly coupled by the induced strains and the effects of coupling were observed to be dependent on the direction and symmetry of the strains. The molecular modes investigated were, by comparison, less coupled by the acoustic phonons and generally exhibited less anharmonic response with increasing frequency.

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The Atom-Atom Potential Method

Cited by 261 publications

References 0 publications

Computational Methods for the Assignment of Vibrational Modes in Crystalline Materials

Computational Methods for the Assignment of Vibrational Modes in Crystalline Materials

Calculation of crystal and molecular structures of carbon disulfide CS2

Anisotropic anharmonicity of lattice and molecular vibrations of 1,2,4,5-tetrabromobenzene determined by piezomodulated Raman spectroscopy

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