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

Àngels González‐Lafont, José M. Lluch, Antoni Oliva, J. Bertrán

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Abstract

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) clusters and to Monte Carlo simulations are discussed.

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What this paper is about

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) clusters and to Monte Carlo simulations are discussed.

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Available abstract

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) clusters and to Monte Carlo simulations are discussed.

Key concepts: Ab initio, Intermolecular force, Basis set, Chemistry, Monte Carlo method, Ab initio quantum chemistry methods, Computational chemistry, Function (biology)

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