Hydroxide Ion in Liquid Water: Structure, Energetics, and Proton Transfer Using a Mixed Discrete-Continuum ab Initio Model

1995 ◽  
Vol 99 (11) ◽  
pp. 3798-3805 ◽  
Author(s):  
Inaki Tunon ◽  
Daniel Rinaldi ◽  
Manuel F. Ruiz-Lopez ◽  
Jean Louis Rivail
Keyword(s):  
Proton Transfer ◽  
Ab Initio ◽  
Liquid Water ◽  
Water Structure ◽  
Hydroxide Ion

Ab initio spectroscopy of water under electric fields

2019 ◽  
Vol 21 (38) ◽  
pp. 21205-21212 ◽  
Author(s):  
Giuseppe Cassone ◽  
Jiri Sponer ◽  
Sebastiano Trusso ◽  
Franz Saija
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Electric Fields ◽  
Liquid Water ◽  
High Frequency ◽  
Water Structure ◽  
Ir And Raman Spectra ◽  
Bulk Liquid ◽  
Librational Mode ◽  
Ir And Raman

IR and Raman spectra of bulk liquid water under intense electric fields reveal the contraction of both spectra and the onset of a novel high-frequency librational mode band. Moreover, the water structure evolves toward “ice-like” arrangements.

Ab initio simulation of ‘liquid’ water on a Pd surface

1998 ◽  
Vol 94 (21) ◽  
pp. 3229-3235 ◽  
Author(s):  
Armin Klesing ◽  
Detlef Labrenz ◽  
Rutger A. van Santen
Keyword(s):  
Ab Initio ◽  
Liquid Water ◽  
Ab Initio Simulation
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