Journal ArticleDOI
Vibrationally resolved O 1s photoelectron spectrum of water
Rami Sankari,Masahiro Ehara,Hiroshi Nakatsuji,Yasunori Senba,K. Hosokawa,Hiroaki Yoshida,A. De Fanis,Yusuke Tamenori,Seppo Aksela,Kiyoshi Ueda +9 more
TLDR
In this article, the O 1s photoelectron spectrum of water was recorded with the resolution high enough to resolve the vibrational structure of the O1s −1 state and the lifetime width and the Franck-Condon (FC) factors.About:
This article is published in Chemical Physics Letters.The article was published on 2003-10-28. It has received 111 citations till now. The article focuses on the topics: Photoemission spectroscopy & Ab initio quantum chemistry methods.read more
Citations
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Journal ArticleDOI
X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view
Anders Nilsson,Anders Nilsson,Dennis Nordlund,Ira Waluyo,Ningdong Huang,Hirohito Ogasawara,Sarp Kaya,Uwe Bergmann,Lars-Åke Näslund,Henrik Öström,Philippe Wernet,Klas Andersson,Klas Andersson,Theanne Schiros,Theanne Schiros,Lars G. M. Pettersson +15 more
TL;DR: In this paper, the authors present a review of X-ray absorption spectroscopy and Xray Raman scattering with the perspective to understand the spectra of water including changes with temperature, mass of the water and its properties.
Journal ArticleDOI
Hydrogen bonds in liquid water studied by photoelectron spectroscopy
TL;DR: Hartree-Fock calculations of O1s binding energies in different geometric arrangements of the water network are presented to rationalize the experimental distribution of O 1s electron binding energies.
Journal ArticleDOI
Theoretical Approximations to X-Ray Absorption Spectroscopy of Liquid Water and Ice
Mikael Leetmaa,Mathias P. Ljungberg,Alexander P. Lyubartsev,Anders Nilsson,Anders Nilsson,Lars G. M. Pettersson +5 more
TL;DR: In this article, the transition potential approach of Triguero et al. was used to compute x-ray absorption spectra (XAS) and its application to calculat...
Journal ArticleDOI
X-ray and Electron Spectroscopy of Water
Thomas Fransson,Yoshihisa Harada,Nobuhiro Kosugi,Nicholas A. Besley,Bernd Winter,John J. Rehr,Lars G. M. Pettersson,Anders Nilsson +7 more
TL;DR: An overview of recent developments of X-ray and electron spectroscopy to probe water at different temperatures and model systems such as the different bulk phases of ice and various adsorbed monolayer structures on metal surfaces are presented.
Journal ArticleDOI
Interatomic and Intermolecular Coulombic Decay.
Till Jahnke,Uwe Hergenhahn,Uwe Hergenhahn,Bernd Winter,Reinhard Dörner,Ulrike Frühling,Philipp V. Demekhin,Kirill Gokhberg,Lorenz S. Cederbaum,Arno Ehresmann,André Knie,Andreas Dreuw +11 more
TL;DR: The theoretical approaches for the description of ICD as well as the experimental techniques developed and employed for its investigation are described and the connection to related energy transfer and ionization processes is drawn.
References
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Journal ArticleDOI
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
TL;DR: In this article, a triple zeta valence (TZV) basis set is presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells.
Journal ArticleDOI
Anharmonic force constant calculations
A.R. Hoy,Ian Mills,G. Strey +2 more
TL;DR: The relationship of the anharmonic force constants in curvilinear internal coordinates to the observed vibration-rotation spectrum of a molecule is reviewed in this paper, where a simplified method of setting up the required non-linear coordinate transformations is described: this makes use of an L tensor, which is a straightforward generalization of the L matrix used in the customary description of harmonic force constant calculations.
BookDOI
COMPUTATIONAL CHEMISTRY: Reviews of Current Trends
TL;DR: One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modeling of Complex Polyatomic Systems (T A Wesolowski) Density-Functional Based Investigation of Molecular Magnets (M R Pederson et al. as mentioned in this paper ).
Journal ArticleDOI
Cluster expansion of the wavefunction. Excited states
TL;DR: In this paper, a method for excited states is given on the basis of the symmetry-adapted-cluster (SAC) expansion method, based on the fact that the SAC expansion method gives incidentally a set of excited functions which satisfies the Brillouin theorem with the ground state.