An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools

K. R. Geethalakshmi, F. Ruiperez, S. Knecht, J. M. Ugalde, M. D. Morse, I. Infante

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

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
OriginalsprogEngelsk
TidsskriftPhysical Chemistry Chemical Physics
Vol/bind14
Udgave nummer24
Sider (fra-til)8732-8741
Antal sider10
ISSN1463-9076
DOI
StatusUdgivet - 2012

Citationsformater

Geethalakshmi, K. R., Ruiperez, F., Knecht, S., Ugalde, J. M., Morse, M. D., & Infante, I. (2012). An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools. Physical Chemistry Chemical Physics, 14(24), 8732-8741. https://doi.org/10.1039/c2cp40898h