Ab initio calculation of rovibrational states for non-degenerate double-well potentials: cis–trans isomerization of HOPO

2020 ◽  
Vol 152 (17) ◽  
pp. 174306 ◽  
Author(s):  
Sebastian Erfort ◽  
Martin Tschöpe ◽  
Guntram Rauhut ◽  
Xiaoqing Zeng ◽  
David P. Tew
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Trans Isomerization ◽  
Rovibrational States

scholarly journals Rovibrational states of the H2O–H2 complex: An ab initio calculation

2011 ◽  
Vol 134 (4) ◽  
pp. 044314 ◽  
Author(s):  
Ad van der Avoird ◽  
David J. Nesbitt
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Rovibrational States

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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