On excited states of the Au3 cluster: an ab initio study

• Authors: Alexander Rusakov , André Zaitsevskii
• Languages of publication: EN

Abstracts

EN

Excited electronic states of the Au3 cluster are studied within the shape-consistent small-core relativistic pseudopotential model using many-body multipartitioning perturbation theory. Vertical transition energies and dipole moments are evaluated. For highly symmetric isomer, these theoretical results are in reasonable agreement with spectroscopic data from experiments.

Keywords

EN

gold clusters; excited electronic states; shape-consistent relativistic pseudopotentials; multireference many-body perturbation theory

Discipline

• 31.15.A-: Ab initiocalculations
• 31.15.ag: Excitation energies and lifetimes; oscillator strengths
• 31.15.aj: Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure
• 31.15.am: Relativistic configuration interaction (CI) and many-body perturbation calculations
• 31.15.V-: Electron correlation calculations for atoms, ions and molecules
• 31.15.vj: Electron correlation calculations for atoms and ions: excited states

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2008
• Volume: 6
• Issue: 4
• Pages: 771-774

Dates

published

1 - 12 - 2008

online

27 - 9 - 2008

Contributors

author

Alexander Rusakov

• RRC “Kurchatov Institute”, 1 Kurchatov sq., Moscow, 123182, Russia

author

André Zaitsevskii

• RRC “Kurchatov Institute”, 1 Kurchatov sq., Moscow, 123182, Russia

References

• [1] A.A. Rusakov, E. Rykova, G.E. Scuseria, A. Zaitsevskii, J. Chem. Phys. 127, 164322 (2007) http://dx.doi.org/10.1063/1.2795710[Crossref]
• [2] G.A. Bishea, M.D. Morse, J. Chem. Phys. 95, 8779 (1991) http://dx.doi.org/10.1063/1.461213[Crossref]
• [3] W. Habrich, S. Fedrigo, J. Chem. Phys. 96, 8104 (1992) http://dx.doi.org/10.1063/1.462362[Crossref]
• [4] S. Fedrigo, J. Buttlet, J. Chem. Phys. 99, 5712 (1993) http://dx.doi.org/10.1063/1.465920[Crossref]
• [5] R. Guo, K. Balasubramanian, X. Wang, L. Andrews, J. Chem. Phys. 117, 1614 (2002) http://dx.doi.org/10.1063/1.1487815[Crossref]
• [6] K. Balasubramanian, M.Z. Liao, J. Chem. Phys. 86, 5587 (1987) http://dx.doi.org/10.1063/1.452532[Crossref]
• [7] K. Balasubramanian, M.Z. Liao, Chem. Phys. 127, 313 (1988) http://dx.doi.org/10.1016/0301-0104(88)87129-5[Crossref]
• [8] K. Balasubramanian, K.K. Das, Chem. Phys. Lett. 186, 577 (1991) http://dx.doi.org/10.1016/0009-2614(91)90470-T[Crossref]
• [9] C.W. Bauchlicher Jr., Chem. Phys. Lett. 156, 91 (1989) http://dx.doi.org/10.1016/0009-2614(89)87088-5[Crossref]
• [10] A. Zaitsevskii, R. Ferber, Ch. Teichteil, Phys. Rev. A 63, 042511 (2001) http://dx.doi.org/10.1103/PhysRevA.63.042511[Crossref]
• [11] A. Zaitsevskii, E. Rykova, N. Mosyagin, A. Titov, Cent. Eur. J. Phys. 4, 448 (2006) http://dx.doi.org/10.2478/s11534-006-0029-7[Crossref]
• [12] I. Itkin, A. Zaitsevskii, Chem. Phys. Lett. 374, 143 (2003) http://dx.doi.org/10.1016/S0009-2614(03)00692-4[Crossref]
• [13] B. Huron, J.P. Malrieu, P. Rancurel, J. Chem. Phys. 58, 5745 (1973) http://dx.doi.org/10.1063/1.1679199[Crossref]
• [14] R.K. Nesbet, Proc. R. Soc. A 230, 312 (1955) http://dx.doi.org/10.1098/rspa.1955.0134[Crossref]

Identifiers

DOI

10.2478/s11534-008-0101-6