Ab initio calculation of maximum bond order hybrid orbitals

1994 ◽  
Vol 88 (5) ◽  
pp. 389-393 ◽  
Author(s):  
Chang-Guo Zhan ◽  
Shi-Yong Ye ◽  
Chang-Jun Zhang ◽  
Jian Wan
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Bond Order ◽  
Maximum Bond Order ◽  
Hybrid Orbitals

Maximum bond order hybrid orbitals

1993 ◽  
Vol 84 (6) ◽  
pp. 511-520 ◽  
Author(s):  
Chang-Guo Zhan ◽  
Zhen-Min Hu
Keyword(s):  
Bond Order ◽  
Maximum Bond Order ◽  
Hybrid Orbitals

Ab initio calculation of natural hybrid orbitals

1994 ◽  
Vol 313 (2) ◽  
pp. 231-236 ◽  
Author(s):  
Shi-Yong Ye ◽  
Chang-Guo Zhan ◽  
Jian Wan ◽  
Chang-Jun Zhang
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Natural Hybrid ◽  
Hybrid Orbitals

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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