An intermolecular potential function for the Fe(II)–H<inf>2</inf>O system from ab initio calculations

A. Gonzàlez‐Lafont; J. M. Lluch; A. Oliva; J. Bertrán

doi:10.1002/qua.560300509

An intermolecular potential function for the Fe(II)–H<inf>2</inf>O system from ab initio calculations

A. Gonzàlez‐Lafont, J. M. Lluch, A. Oliva, J. Bertrán

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An intermolecular potential for the Fe(II)–H2O system has been determined from ab initio calculations which have been obtained with Huzinaga's MINI‐2 basis set. Interaction energies for more than 100 points of the potential energy surface were fitted to an analytical function that contains 11 adjustable parameters. The goodness of the fitting and its applicability to the study of Fe(H2O) n2+ clusters and to Monte Carlo simulations are discussed. Copyright © 1986 John Wiley & Sons, Inc.

Idioma original	Anglès
Pàgines (de-a)	663-670
Revista	International Journal of Quantum Chemistry
Volum	30
Número	5
DOIs	https://doi.org/10.1002/qua.560300509
Estat de la publicació	Publicada - 1 de gen. 1986

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title = "An intermolecular potential function for the Fe(II)–H2O system from ab initio calculations",

abstract = "An intermolecular potential for the Fe(II)–H2O system has been determined from ab initio calculations which have been obtained with Huzinaga's MINI‐2 basis set. Interaction energies for more than 100 points of the potential energy surface were fitted to an analytical function that contains 11 adjustable parameters. The goodness of the fitting and its applicability to the study of Fe(H2O) n2+ clusters and to Monte Carlo simulations are discussed. Copyright {\textcopyright} 1986 John Wiley \& Sons, Inc.",

author = "A. Gonz{\`a}lez‐Lafont and Lluch, \{J. M.\} and A. Oliva and J. Bertr{\'a}n",

year = "1986",

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AU - Gonzàlez‐Lafont, A.

AU - Lluch, J. M.

AU - Oliva, A.

AU - Bertrán, J.

PY - 1986/1/1

Y1 - 1986/1/1

N2 - An intermolecular potential for the Fe(II)–H2O system has been determined from ab initio calculations which have been obtained with Huzinaga's MINI‐2 basis set. Interaction energies for more than 100 points of the potential energy surface were fitted to an analytical function that contains 11 adjustable parameters. The goodness of the fitting and its applicability to the study of Fe(H2O) n2+ clusters and to Monte Carlo simulations are discussed. Copyright © 1986 John Wiley & Sons, Inc.

AB - An intermolecular potential for the Fe(II)–H2O system has been determined from ab initio calculations which have been obtained with Huzinaga's MINI‐2 basis set. Interaction energies for more than 100 points of the potential energy surface were fitted to an analytical function that contains 11 adjustable parameters. The goodness of the fitting and its applicability to the study of Fe(H2O) n2+ clusters and to Monte Carlo simulations are discussed. Copyright © 1986 John Wiley & Sons, Inc.

UR - https://www.scopus.com/pages/publications/84987101662

U2 - 10.1002/qua.560300509

DO - 10.1002/qua.560300509

M3 - Article

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 5

ER -

An intermolecular potential function for the Fe(II)–H<inf>2</inf>O system from ab initio calculations

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