Photodissociation dynamics of water in the second absorption band. II. Ab initio calculation of the absorption spectra for H2O and D2O and dynamical interpretation of ‘‘diffuse vibrational’’ structures

1989 ◽  
Vol 90 (12) ◽  
pp. 7150-7163 ◽  
Author(s):  
Klaus Weide ◽  
Reinhard Schinke
Keyword(s):  
Absorption Band ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Ab Initio Calculation ◽  
Dynamical Interpretation

Effect of Optical Excitation on the Band Structure and X-Ray Absorption Spectra of BaBiO3-Based High-Temperature Superconductors: Ab Initio Calculation

JETP Letters ◽  
2019 ◽  
Vol 110 (1) ◽  
pp. 31-36 ◽  
Author(s):  
Ya. V. Zhumagulov ◽  
A. V. Krasavin ◽  
A. E. Lukyanov ◽  
V. D. Neverov ◽  
A. A. Yaroslavtsev ◽  
...  
Keyword(s):  
High Temperature ◽  
Band Structure ◽  
Ab Initio ◽  
Absorption Spectra ◽  
Ab Initio Calculation ◽  
High Temperature Superconductors ◽  
Optical Excitation ◽  
X Ray ◽  
X Ray Absorption

AB INITIO CALCULATION OF NH3 SPECTRUM

2016 ◽  
Author(s):  
Oleg Polyansky ◽  
Nikolay Zobov ◽  
Andrey Yachmenev ◽  
Sergei Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation

Atomic and Electronic Structure of Boron-Doped Diamond Grain Boundaries Studied by Arhvtem and ab-Initio Calculation

2003 ◽  
Vol 764 ◽  
Author(s):  
Hiroyuki Togawa ◽  
Hideki Ichinose
Keyword(s):  
Ab Initio ◽  
Grain Boundaries ◽  
Ab Initio Calculation ◽  
Structure Model ◽  
Boron Doped Diamond ◽  
Boron Doped ◽  
Transmission Electron ◽  
Diamond Grain ◽  
Electron Energy Loss ◽  
Atomic And Electronic Structure

AbstractAtomic resolution high-voltage transmission electron microscopy and electron energy loss spectroscopy were performed on grain boundaries of boron-doped diamond, cooperated with the ab-initio calculation. Segregated boron in the {112}∑3 boundary was caught by the EELS spectra. The change in atomic structure of the segregated boundary was successfully observed from the image by ARHVTEM. Based on the ARHVTEM image, a segregted structure model was proposed.

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