Výsledky vyhledávání - "para-hydrogen clusters"

A Density Functional Approach to Para-hydrogen at Zero Temperature

Autor: Martí Pi, Francesco Ancilotto, Jesús Navarro, Manuel Barranco

Publikováno v: Journal of low temperature physics 185 (2016): 26–38. doi:10.1007/s10909-016-1481-4
info:cnr-pdr/source/autori:Ancilotto F.; Barranco M.; Navarro J.; Pi M./titolo:A Density Functional Approach to Para-hydrogen at Zero Temperature/doi:10.1007%2Fs10909-016-1481-4/rivista:Journal of low temperature physics/anno:2016/pagina_da:26/pagina_a:38/intervallo_pagine:26–38/volume:185

We have developed a density functional (DF) built so as to reproduce either the metastable liquid or the solid equation of state of bulk para-hydrogen, as derived from quantum Monte Carlo zero temperature calculations. As an application, we have used

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f90e7d953bf4e6c9b89e2f39e12736e

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Solvation of carbonaceous molecules by para-H-2 and ortho-D-2 clusters. I. Polycyclic aromatic hydrocarbons

Autor: Ersin Yurtsever, Florent Calvo

Publikováno v: Journal of Chemical Physics

This work theoretically examines the progressive coating of planar polycyclic aromatic hydrocarbon (PAH) molecules ranging from benzene to circumcoronene (C54H18) by para-hydrogen and ortho-deuterium. The coarse-grained Silvera-Goldman potential has

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c42bfe8be0bb50e465f3f53fe2cb911f
http://cdm21054.contentdm.oclc.org/cdm/ref/collection/IR/id/958

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A diffusion Monte Carlo study of small para-Hydrogen clusters

Autor: Rafael Guardiola, Jesús Navarro

Publikováno v: Open Physics, Vol 6, Iss 1, Pp 33-37 (2008)
Guardiola Barcena, Rafael Navarro Faus, Jesús 2008 A diffusion Monte Carlo study of small para-hydrogen clusters Central European Journal Of Physics 6 1 33 37
RODERIC. Repositorio Institucional de la Universitat de Valéncia
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An improved Monte Carlo diffusion model is used to calculate the ground state energies and chemical potentials of parahydrogen clusters of three to forty molecules, using two different p-H2-p-H2 interactions. The improvement is due to three-body corr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eeec7e79ece8adf9534b23f984248043
http://arxiv.org/abs/0709.4557

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Doped helium clusters analysed through quantum chemistry methods

Autor: Franco A. Gianturco, Pablo Villarreal, M. P. de Lara–Castells, G. Delgado–Barrio, D. López–Durán, Rita Prosmiti, Julius Jellinek

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
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International journal of quantum chemistry 107 (2007): 2902–2921.
info:cnr-pdr/source/autori:de Lara-Castells, MP; Prosmiti, R; Lopez-Duran, D; Delgado-Barrio, G; Villarreal, P; Gianturco, F; Jellinek, J/titolo:Doped helium clusters analyzed through quantum chemistry methods/doi:/rivista:International journal of quantum chemistry/anno:2007/pagina_da:2902/pagina_a:2921/intervallo_pagine:2902–2921/volume:107

20 pages, 8 figures, 3 tables.-- Issue title: "Proceedings from the Eleventh European Workshop on Quantum Systems in Chemistry and Physics"; Oleg Vasyutinskii, Jean Maruani, Piotr Piecuch, Gerardo Delgado-Barrio and Stephen Wilson, eds.
A quantu

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http://hdl.handle.net/11573/9737

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The structuring of a molecular dopant in a quantum solvent - OCS(H-2)(N) Van der Waals clusters

Autor: F. A. Gianturco, C. Piccarreta

Publikováno v: 37 (2006): 93–103.
info:cnr-pdr/source/autori:Piccarreta, C; Gianturco, FA/titolo:The structuring of a molecular dopant in a quantum solvent-OCS(H-2)(N) Van der Waals clusters/doi:/rivista:/anno:2006/pagina_da:93/pagina_a:103/intervallo_pagine:93–103/volume:37

The structural features of a varying number of pH(2) molecules bound to one dopant molecule of OCS are examined using quantum calculations with the Diffusion Monte Carlo (DMC) approach. The interaction forces were obtained from ab initio calculations

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::58a15d5ef43c5acfdb1955c9095d2d35
http://www.cnr.it/prodotto/i/1277

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