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Can I read Quantum Path-integral Molecular Dynamics Calculations of the Dipole-bound State of the Water Dimer Anion on EtoBox?
Quantum Path-integral Molecular Dynamics Calculations of the Dipole-bound State of the Water Dimer Anion by Motoyuki Shiga; Toshiyuki Takayanagi is a Physics and Astronomy article available to read on EtoBox.
What is Quantum Path-integral Molecular Dynamics Calculations of the Dipole-bound State of the Water Dimer Anion about?
The equilibrium structure of the negatively charged water dimer (H 2 O) À 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) À 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) À 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.
Who reads Quantum Path-integral Molecular Dynamics Calculations of the Dipole-bound State of the Water Dimer Anion?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Motoyuki Shiga; Toshiyuki Takayanagi
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 2003
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)