ISSN:
1434-6079
Schlagwort(e):
31.20.Di
;
33.80.Gj
;
36.40.+d
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Physik
Notizen:
Abstract The potential energy surface (PES) of linear Ar 3 + is calculated at the MP4/6-31G* level including all single, double, triple and quadruple excitations. The results show that the PES of the linear Ar 3 + has a very flat valley along the asymmetric stretching vibration normal mode, ν3. A higher level quadratic configuration interaction calculation including single, double and triple substitutions QCISD (T) along this flat valley suggests that an asymmetric geometry energy minimum reported earlier based on MP2 [1] is due to symmetry breaking in UHF. The global minimum of the PES is found to be for the symmetric geometry atR ab =R bc =2.66±0.01 Å, which is in good agreement with the MRD-CI calculation [2] and expectations from our earlier photodissociation experiments [3]. The calculational results are compared with other theoretical calculations, and are discussed in the context of the photodissociation and dynamics of dissociation experiments conducted on Ar 3 + .
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF01426886
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