Abstrakt
The excited states of the gold dimer have been investigated using modern theoretical tools including the multiconfigurational exact molecular mean-field intermediate Hamiltonian Fock-space Coupled Cluster, X2Cmmf-IHFSCC, and the complete active space self-consistent field followed by second order perturbation theory, CASSCF/CASPT2. The computed optically active transitions have been benchmarked against the available experimental data and compared with time-dependent density functional theory, TDDFT, results, both in the two-and four-component schemes. We explored in great detail several spectroscopic properties such as bond lengths, potential energy surfaces (PES), vibrational frequencies and vibrational progressions of the ground and low-lying excited states. Our data show excellent agreement with the experimental measurements and present a significant improvement compared to previous ab initio calculations. They also permit a detailed investigation of the intriguing a
Originalsprog | Engelsk |
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Tidsskrift | Physical Chemistry Chemical Physics |
Vol/bind | 14 |
Udgave nummer | 24 |
Sider (fra-til) | 8732-8741 |
Antal sider | 10 |
ISSN | 1463-9076 |
DOI | |
Status | Udgivet - 2012 |