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Quantum path-integral molecular dynamics calculations of the dipole-bound state of the water dimer anion

✍ Scribed by Motoyuki Shiga; Toshiyuki Takayanagi

Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
275 KB
Volume
378
Category
Article
ISSN
0009-2614

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✦ Synopsis

The equilibrium structure of the negatively charged water dimer (H 2 O) Γ€ 2 has been studied using the path-integral molecular dynamics simulation. All the atomic motions as well as the excess electron were treated quantum mechanically, employing a semi-empirical model combining a water-water interatomic potential with an electron-water pseudopotential. It is demonstrated that the molecular structure of (H 2 O) Γ€ 2 is more flexible than that of (H 2 O) 2 ; both the donor switching and donor-acceptor interchange can more effectively occur in (H 2 O) Γ€ 2 than in (H 2 O) 2 . We conclude that this floppy character is a result of the breakdown of the adiabatic Born-Oppenheimer picture.

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The molecular mechanism of vibrational energy relaxation of the CN -ion in water has been investigated using path integral influence functional theory combined with a dipole expansion of the solute-solvent interaction. First, in order to find out which solvent water molecules contribute most to the