An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2-

2021 ◽  
Author(s):  
Lina Uribe ◽  
Sara Gómez ◽  
Tommaso Giovannini ◽  
Franco Egidi ◽  
Albeiro Restrepo
Keyword(s):  
Potential Energy ◽  
Absorption Spectra ◽  
Potential Energy Surfaces ◽  
Quantum Potential ◽  
Water Molecules ◽  
Accurate Calculation ◽  
Charged Species ◽  
Energy Surfaces ◽  
Explicit Water

Accurate calculation of absorption spectra of aqueous NO2- requires rigorously sampling the quantum potential energy surfaces for microsolvation of NO2- with at least five explicit water molecules and embedding the...

Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states

2019 ◽  
Vol 21 (25) ◽  
pp. 13504-13525 ◽  
Author(s):  
Michael P. Metz ◽  
Krzysztof Szalewicz ◽  
János Sarka ◽  
Roland Tóbiás ◽  
Attila G. Császár ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Water Molecules ◽  
Vibrational States ◽  
Energy Surfaces ◽  
Environmental Relevance

Motivated by the energetic and environmental relevance of methane clathrates, highly accurate ab initio potential energy surfaces (PESs) have been developed for the three possible dimers of the methane and water molecules: (H2O)2, CH4·H2O, and (CH4)2.

Sign in / Sign up

Export Citation Format

Share Document