Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca3 Cr2 Si3 O12 Uvarovite garnet

2009 ◽  
Vol 110 (2) ◽  
pp. 416-421 ◽  
Author(s):  
L. Valenzano ◽  
F. Pascale ◽  
M. Ferrero ◽  
R. Dovesi
Keyword(s):  
Ab Initio ◽  
Raman Spectra ◽  
Ir And Raman Spectra ◽  
Quantum Mechanical ◽  
Mechanical Prediction ◽  
Ir And Raman

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.

Sign in / Sign up

Export Citation Format

Share Document