Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
111 (1999), S. 1477-1482
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Density functional calculations are performed to study the linear OCuO molecule in the neutral, cationic, and anionic charge states. The equilibrium bond lengths, vibrational frequencies, and electronic configurations are obtained. A theoretical assignment for the features in the photoelectronic spectrum is given at the local spin-density approximation level. Our results compare well with the available experimental results and show that the ground state of the OCuO molecule is the doublet (2Πg). © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.479406
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