Do Cooperative Effects Influence the Bending HOH Vibrational Spectra of Small (H2O)n Clusters (n = 2–4)?

✍ Scribed by Guillaume van der Rest; Michel Masella

• Publisher: Elsevier Science
• Year: 1999
• Tongue: English
• Weight: 51 KB
• Volume: 196
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.1999.7856

✦ Synopsis

TABLE 1 HOH Bend Harmonic Vibrational Spectra of Water Aggregates, from MP2/6-31؉G(d, p) Computations (in cm ؊1

; in parentheses, the infrared intensities in km mol ؊1 ) Note. The F, S, and D notation is defined in the text. %Coop: stabilizing cooperative contribution in the aggregate binding energy (in percent; (ϩ) means that cooperative effects are slightly destabilizing; all values from Refs. (5, 9)). Molecules corresponding to frequencies labeled (a) for 41 and 43 are defined in Fig. 1b.