Artículo
Abstract:
A program for the calculation of the effective charge and its volume dependence of solids of NaCl, CsCl, CaF2 and zincblende structures has been developed, which employs three different evaluations: (a) using the second Szigeti equation; (b) using the latter equation with γt = -(∂ ln ωt/∂ ln V) obtained from the generalized first Szigeti equation; and (c) using Hardy's model for seven different short-range potential forms. It consists of the FORTRAN-77 program DLOGS.FOR, which reads the input data from up to three input files (INPUTx.INP, x = 1, 2, 3; each of them with up to four data sets), calls subroutines SZIG2.FOR, SZI G12.FOR and HARDY.FOR for the computations by the three evaluations mentioned, respectively, and produces the corresponding output files (OUTPUTx. OUT, x = 1, 2, 3). DLOGS.FOR uses subroutines DIFDAT.FOR and DIFMA.FOR for calculating percentual differences between data. HARDY.FOR uses subroutine TABDAT.FOR which performs calculations with the short-range potentials mentioned above. © 1991.
Registro:
| Documento: | Artículo |
| Título: | Calculation of the effective charge of crystals and its volume dependence |
| Autor: | Batana, A.; Bruno, J.A.O. |
| Filiación: | Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina |
| Año: | 1991 |
| Volumen: | 15 |
| Número: | 3 |
| Página de inicio: | 225 |
| Página de fin: | 233 |
| DOI: | http://dx.doi.org/10.1016/0097-8485(91)80006-8 |
| Título revista: | Computers and Chemistry |
| Título revista abreviado: | Comput. Chem. |
| ISSN: | 00978485 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00978485_v15_n3_p225_Batana |
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Citas:
---------- APA ----------
Batana, A. & Bruno, J.A.O. (1991) . Calculation of the effective charge of crystals and its volume dependence. Computers and Chemistry, 15(3), 225-233.http://dx.doi.org/10.1016/0097-8485(91)80006-8
---------- CHICAGO ----------
Batana, A., Bruno, J.A.O. "Calculation of the effective charge of crystals and its volume dependence" . Computers and Chemistry 15, no. 3 (1991) : 225-233.http://dx.doi.org/10.1016/0097-8485(91)80006-8
---------- MLA ----------
Batana, A., Bruno, J.A.O. "Calculation of the effective charge of crystals and its volume dependence" . Computers and Chemistry, vol. 15, no. 3, 1991, pp. 225-233.http://dx.doi.org/10.1016/0097-8485(91)80006-8
---------- VANCOUVER ----------
Batana, A., Bruno, J.A.O. Calculation of the effective charge of crystals and its volume dependence. Comput. Chem. 1991;15(3):225-233.http://dx.doi.org/10.1016/0097-8485(91)80006-8
