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

Research output: Contribution to journal › Article › Research › peer-review

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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 © 1986 John Wiley & Sons, Inc.

Original language	English
Pages (from-to)	663-670
Journal	International Journal of Quantum Chemistry
Volume	30
Issue number	5
DOIs	https://doi.org/10.1002/qua.560300509
Publication status	Published - 1 Jan 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.",

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AU - Gonzàlez‐Lafont, A.

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AU - Oliva, A.

AU - Bertrán, J.

PY - 1986/1/1

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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.

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DO - 10.1002/qua.560300509

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 5

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

Abstract

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