Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acmu_v1_0.gz(41 Kbytes)|
|Manuscript Title: LATEN: a complete lattice energy program.|
|Authors: H.D.B. Jenkins, K.F. Pratt|
|Program title: LATEN|
|Catalogue identifier: ACMU_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 21(1980)257|
|Programming language: Fortran.|
|Computer: BURROUGHS 6700.|
|Operating system: MASTER CONTROL PROGRAM.|
|RAM: 12K words|
|Word size: 48|
|Keywords: Solid state physics, Lattice energy, Complex ion, Madelung constant, Bertaut method, Electrostatic energy, Repulsion energy, Dispersion energy, Basic radius, Charge distribution, Ionic salt, Crystal structure.|
|ACMO_v1_0||MADELUNG DERIVATES||CPC 13(1977)341|
Nature of problem:
To calculate the lattice energy of an ionic salt (containing complex ions) by the most recently developed theory; using as data crystal structure data and minimising the energy with respect to the experimental unit cell constants.
The lattice energy is calculated using a 'term-by-term' equation and minimising the energy with respect to the unit cell lengths. For salts containing complex ions the calculations are performed throughout as a function of the charge distribution in the ions. The electrostatic contribution to the lattice energy is calculated using the Bertaut approach (a version of the program MADELUNG DERIVATIVES (ACMO) is employed), the repulsion term is calculated using the extended Huggins and Mayer method and the dispersion term by adopting a London approach.
The program (and implemented method) are designed primarily for the cases where one complex ion is present and a model for the repulsion calculations can be chosen involving a single sphere of 'unknown' radius. However, the program can be employed for all salts where a full experiment crystal structure is known and for which the ionic model can be assumed. Salts comprising unit cells possessing a permanent dipole moment cannot be treated by the Bertaut approach, and consequently cannot be considered for use with this program.
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