Catálogo de publicaciones - revistas
The Journal of Chemical Physics
Resumen/Descripción – provisto por la editorial en inglés
The Journal of Chemical Physics publishes concise and definitive reports of significant research in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance.Palabras clave – provistas por la editorial
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Disponibilidad
| Institución detectada | Período | Navegá | Descargá | Solicitá |
|---|---|---|---|---|
| No detectada | desde ene. 1933 / hasta dic. 2023 | AIP Publishing |
Información
Tipo de recurso:
revistas
ISSN impreso
0021-9606
ISSN electrónico
1089-7690
Editor responsable
American Institute of Physics (AIP)
País de edición
Estados Unidos
Fecha de publicación
1933-
Cobertura temática
Tabla de contenidos
doi: 10.1063/1.466854
Path integral simulations of mixed para-D2 and ortho-D2 clusters: The orientational effects
V. Buch
<jats:p>A recently suggested computational scheme [Buch and Devlin, J. Chem. Phys. 98, 4195 (1993)] is extended to describe orientational phenomena in systems containing assemblies of odd-J and even-J hydrogen and deuterium molecules. Nuclear symmetry and rotational effects are incorporated in the path integral Monte Carlo algorithm. The scheme is employed in a study of the (para-D2)3(ortho-D2)10 and (para-D2)13 clusters in the 1–3 K temperature range. In the (para-D2)3(ortho-D2)10 cluster at 1 K, the three J=1 molecules form a ‘‘cluster within cluster,’’ held together by the anisotropic quadrupole–quadrupole interactions. At 3 K the three molecule J=1 cluster is dissolved within the (D2)13 cluster. The orientational structure of the (para-D2)13 cluster at 1 K is composed of two distinct distorted-T pair configurations of neighboring J=1 molecules. Upon heating to 3 K the orientational structure changes, and a clear separation between the two pair geometries is no longer obtained. Moreover at 3 K thermal distortion of the cluster structure from icosahedral relaxes the extent of orientational frustration of the system, and thus contributes to the lowering of the rotational energy.</jats:p>
Palabras clave: Physical and Theoretical Chemistry; General Physics and Astronomy.
Pp. 7610-7629
doi: 10.1063/1.473659
Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies
Krishnan Raghavachari; Boris B. Stefanov; Larry A. Curtiss
Palabras clave: Physical and Theoretical Chemistry; General Physics and Astronomy.
Pp. 6764-6767
doi: 10.1063/1.477118
Surface properties of diluted aqueous solutions of normal short-chained alcohols
Jacek Gliński; Guy Chavepeyer; Jean-Karl Platten; Phillippe Smet
Pp. 5050-5053
doi: 10.1063/1.477422
Gaussian-3 (G3) theory for molecules containing first and second-row atoms
Larry A. Curtiss; Krishnan Raghavachari; Paul C. Redfern; Vitaly Rassolov; John A. Pople
Pp. 7764-7776
doi: 10.1063/1.1398076
Electron transfer reactions at metal electrodes: Influence of work function on free energy of activation and exchange current density
S. Harinipriya; M. V. Sangaranarayanan
Palabras clave: Physical and Theoretical Chemistry; General Physics and Astronomy.
Pp. 6173-6178
doi: 10.1063/1.1640613
Melting behavior of one-dimensional zirconium nanowire
Li Hui; B. L. Wang; J. L. Wang; G. H. Wang
<jats:p>In this paper, we analyze the melting behavior of zirconium nanowire using the results of a series of molecular dynamics simulations. Our calculation employs a well-fitted, tight-binding many-body potential for zirconium atoms. The melting point of the nanowire is predicted by the root-mean-square displacements for inner and outer shells. Our simulations predict two melting behaviors: one is the inner melting and the other is the outer melting. Our results reveal that the melting of nanowire starts from the inner shell atoms. The melting point of zirconium nanowire is lower than the bulk value (2125 K). Moreover, the melting point of the inner shell is lower than that of the outer shell. A coexistence of crystal and liquid units is observed in the melting process of nanowire. An investigation of local clusters is carried out to further analyze the melting mechanism of the nanowire. The presence of the local clusters 1331, 1321, 1211, etc. is an indication of disordered structures. The pair and angular correlation functions are also presented for the analysis of the melting behavior. It is not only the diffusion of single atom but the diffusion of clusters result in the occurrence of the melting.</jats:p>
Palabras clave: Physical and Theoretical Chemistry; General Physics and Astronomy.
Pp. 3431-3438
doi: 10.1063/1.2982923
Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)
Rosendo Valero; José R. B. Gomes; Donald G. Truhlar; Francesc Illas
Palabras clave: Physical and Theoretical Chemistry; General Physics and Astronomy.
Pp. 124710
doi: 10.1063/1.2996362
Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations
Emanuele Finazzi; Cristiana Di Valentin; Gianfranco Pacchioni; Annabella Selloni
Palabras clave: Physical and Theoretical Chemistry; General Physics and Astronomy.
Pp. 154113
doi: 10.1063/1.3592372
A simple polarizable continuum solvation model for electrolyte solutions
Adrian W. Lange; John M. Herbert
Palabras clave: Physical and Theoretical Chemistry; General Physics and Astronomy.
Pp. 204110
doi: 10.1063/1.3674995
Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal
Prasenjit Seal; Ewa Papajak; Tao Yu; Donald G. Truhlar
Palabras clave: Physical and Theoretical Chemistry; General Physics and Astronomy.
Pp. 034306