Optical absorption spectra of (H2O)n

✍ Scribed by Joshua Jortner; Uzi Landman; R.N. Barnett

• Publisher: Elsevier Science
• Year: 1988
• Tongue: English
• Weight: 468 KB
• Volume: 152
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(88)80105-2

✦ Synopsis

We provide theoretical information from quantum path integral molecular dynamics simulations on the size dependence of the mean optical excitation energy of the localized excess electron in (H>O);

(n = 8-128) cluster. We consider the energetics and the nature of the electronic excitation, i.e. bound-continuum and bound-bound transitions, and their interrelationship to the excess electron localization modes via surface and interior states in water clusters.