In this paper, we give an overview of the state of the art in calculations of the electronic band structure and absorption spectra of water. After an introduction to the main theoretical and computational schemes used, we present results for the electronic and optical excitations of water. We focus mainly on liquid water, but spectroscopic properties of ice and vapor phase are also described. The applicability and the accuracy of first-principles methods are discussed, and results are critically presented. © 2009 IOP Publishing Ltd.
Garbuio, V., Cascella, M., Pulci, O. (2009). Excited state properties of liquid water. JOURNAL OF PHYSICS. CONDENSED MATTER, 21(3) [10.1088/0953-8984/21/3/033101].
Excited state properties of liquid water
PULCI, OLIVIA
2009-01-01
Abstract
In this paper, we give an overview of the state of the art in calculations of the electronic band structure and absorption spectra of water. After an introduction to the main theoretical and computational schemes used, we present results for the electronic and optical excitations of water. We focus mainly on liquid water, but spectroscopic properties of ice and vapor phase are also described. The applicability and the accuracy of first-principles methods are discussed, and results are critically presented. © 2009 IOP Publishing Ltd.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
