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Ab initio potential energy surface for Ar 3 + (1993)

Chen, Z. Y. ; May, B. D. ; Castleman, A. W.

Springer

The European physical journal 25 (1993), S. 239-246

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ISSN: 1434-6079

Keywords: 31.20.Di ; 33.80.Gj ; 36.40.+d

Source: Springer Online Journal Archives 1860-2000

Topics: Physics

Notes: 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 + .

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01426886

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Raman and surface-enhanced Raman spectroscopic studies of sulphanilic acid azochromotrope (SPADNS) (1993)

Siu, G. G. ; Chen, Z. L.

Chichester [u.a.] : Wiley-Blackwell

Journal of Raman Spectroscopy 24 (1993), S. 173-178

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ISSN: 0377-0486

Keywords: Chemistry ; Analytical Chemistry and Spectroscopy

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Physics

Notes: The trisodium salt of 2-(4-sulphophenylazo)-1,8-dihydroxynaphthalene-3,6-disulphonic acid (SPADNS) was studied by Raman and surface-enhanced Raman spectroscopy (SERS) techniques. The Raman spectra of SPADNS powder and aqueous solution were investigated and an assignment of the Raman bands was made taking into account its infrared absorpiton spectrum. SPADNS tatomers, o-hydroxyazo and o-quinone hydrazone, are also discussed. Although the assignment is still preliminary owing to the complex structure of the SPADNS molecule, it provides useful information for SERS investigations of SPADNS in aqueous silver sol and on silve film. The results of SERS are compared with those of visible absorption spectra and x-ray photoelectron spectra (XPS) and the adsorption configuration of the SPADNS molecule on a silver surface is considered.

Additional Material: 5 Ill.