0181687 - UFCH-W 20030114 RIV NL eng J - Článek v odborném periodiku
Šilhan, Martin - Nachtigall, Petr - Bludský, Ota
Theoretical Investigation of the Vibrational Dynamics of Ag+CO Solvated in the Ne Matrix.
Chemical Physics Letters. Roč. 375, 1/2 (2003), s. 54-58. ISSN 0009-2614. E-ISSN 1873-4448
Grant CEP: GA MŠMT LN00A032
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: density-functional * calculations * metal-carbonyl cations
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.438, rok: 2003

The effect of the neon matrix on the vibrational spectra of solvated Ag+CO was investigated. The adopted approach is based on the full-dimensional coupled-clusters description of the bare molecular ion, extended with the Monte Carlo averaging of frequency shift due to the interaction with the Ne matrix. The effect of the Ne matrix is rather weak, estimated = -2.5 cm-1. The calculated (CO)= 2231 cm-1 of the Ag+CO ion in the Ne matrix agrees within 2 cm-1 with the experimentally observed frequency 2233 cm-1.
Trvalý link: http://hdl.handle.net/11104/0001923