Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
94 (1991), S. 5233-5236
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Complete active space multiconfiguration self-consistent field followed by higher-order configuration interaction calculations reveal that the ground state of Au6 is of 1A1 symmetry with a capped pentagonal structure. Similar calculations on Au−6 are also made. The 1A1g state of the neutral Au6 with a ring structure (D6h) is found to be 1.36 eV above the capped-pentagonal structure while the 3T2g state with an octahedral geometry is 1.5 eV above the capped pentagon. We conclude that Taylor et al.'s photodetachment spectra of Au−6 results from detachment of an electron from the 2E1u excited state of Au−6 with a ring structure to yield the 1A1g state of neutral Au6 with the same structure, although this is not the ground state of Au6.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.460528
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