Identification of a new low energy 1u state in dicopper with resonant four-wave mixing.
J Chem Phys
; 147(21): 214308, 2017 Dec 07.
Article
en En
| MEDLINE
| ID: mdl-29221416
ABSTRACT
The low energy electronic structure of the copper dimer has been re-investigated using non-linear four-wave mixing spectroscopy and high level ab initio calculations. In addition to the measurement of the previously reported A, B, and C electronic states, a new state denoted A' is identified with T0 = 20 100.4090(16) cm-1 (63Cu2). Rotational analysis of the A'-X (0,0) and (1,0) transitions leads to the assignment of A' 1u. Ab initio calculations present the first theoretical description of the low energy states of the copper dimer in Hund's case (c) and confirm the experimental assignment. The discovery of this new low energy excited state emphasizes that spin-orbit coupling is significant in states with d-hole electronic configurations and resolves a decades-long mystery in the initial assignment of the A state.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Tipo de estudio:
Diagnostic_studies
Idioma:
En
Revista:
J Chem Phys
Año:
2017
Tipo del documento:
Article
País de afiliación:
Suiza