Abstract
Abstract Spectroscopic constants for the 1Σ+ ground state of AuCl are predicted using a coupled cluster procedure within a scalar relativistic pseudopotential approximation for gold. The calculated vibrational frequency ωc = 369·5 cm−1 and anharmonicity constant ωcxc = 1·32 cm−1 of 197Au35 Cl are in very good agreement with experimental data (ωe = 382·8 cm−1, ωexe = 1·30 cm−1). Dipole moment and static dipole polarizability functions of the internuclear distance are calculated applying a finite field method. Vibrational effects on molecular properties are discussed. Relativistic effects are derived by comparison with non-relativistic results. Trends in molecular properties within the Group 11 series of chlorides are discussed.
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