Abstract

The dissociation energy of the intermetallic molecule NaAu, for which two largely at variance experimental values are available in the literature, has been redetermined by the Knudsen effusion mass spectrometry method. The molecule has been produced in the vapor phase by a specially designed experimental setting inspired by the double oven technique. The equilibrium of dissociation to atoms as well as the exchange equilibrium with the gold dimer were monitored mass-spectrometrically over about a 600 K temperature range. The third-law analysis of the equilibrium data provides the dissociation energy D-0(o) (NaAu, g) = 245.3 +/- 6.8 kJ/mol, corresponding to a formation enthalpy at 298 K of 228.3 +/- 7.5 kJ/mol. The NaAu species was also studied computationally at the CCSD(T) level with basis sets of increasing zeta quality thus allowing to evaluate the molecular parameters and the dissociation energy at the complete basis set limit.

Autore Pugliese

• Gigli Giuseppe

Tutti gli autori

• Ciccioli A. , Gigli G.

Titolo volume/Rivista

JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY

Anno di pubblicazione

2013

ISSN

1089-5639

ISBN

Non Disponibile

Numero di citazioni Wos

Nessuna citazione

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Numero di citazioni Scopus

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Settori ERC

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Codici ASJC

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