scholarly journals Dzyaloshinskii-Moriya interaction at disordered interfaces from ab initio theory: Robustness against intermixing and tunability through dusting

2018 ◽  
Vol 113 (23) ◽  
pp. 232403 ◽  
Author(s):  
Bernd Zimmermann ◽  
William Legrand ◽  
Davide Maccariello ◽  
Nicolas Reyren ◽  
Vincent Cros ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Theory ◽  
Moriya Interaction

scholarly journals Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory

1980 ◽  
Vol 17 (1) ◽  
pp. 164-168 ◽  
Author(s):  
John J. Barton ◽  
Coenraad A. Swarts ◽  
William A. Goddard ◽  
T. C. McGill
Keyword(s):  
Ab Initio ◽  
Ab Initio Theory

Ab Initio Theory of the Equations of State for Light Rare-Gas Crystals

2019 ◽  
pp. 213-229
Author(s):  
Ievgen Ie. Gorbenko ◽  
Elena P. Troitskaya ◽  
Ekaterina A. Pilipenko ◽  
Ilya A. Verbenko ◽  
Yuriy I. Yurasov
Keyword(s):  
Ab Initio ◽  
Equations Of State ◽  
Rare Gas ◽  
Ab Initio Theory

Ab Initio Theory of Perpendicular Transport in Metallic Magnetic Multilayers

2000 ◽  
pp. 343-364
Author(s):  
Josef Kudrnovský ◽  
Václav Drchal ◽  
Claudia Blaas ◽  
Peter Weinberger ◽  
Ilja Turek ◽  
...  
Keyword(s):  
Ab Initio ◽  
Magnetic Multilayers ◽  
Ab Initio Theory

Use of approximate integrals in ab initio theory. An application in MP2 energy calculations

1993 ◽  
Vol 208 (5-6) ◽  
pp. 359-363 ◽  
Author(s):  
Martin Feyereisen ◽  
George Fitzgerald ◽  
Andrew Komornicki
Keyword(s):  
Ab Initio ◽  
Energy Calculations ◽  
Ab Initio Theory

Borinine (Borabenzene): Its Structure and Vibrational Spectrum. A Quantumchemical Study

1987 ◽  
Vol 42 (4) ◽  
pp. 352-360 ◽  
Author(s):  
Gerhard Raabe ◽  
Wolfgang Schleker ◽  
Eberhard Heyne ◽  
Jörg Fleischhauer
Keyword(s):  
Electronic Structure ◽  
Vibrational Spectrum ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Photoelectron Spectrum ◽  
High Reactivity ◽  
Basis Sets ◽  
Rare Gas ◽  
Ab Initio Theory ◽  
Semiempirical Mndo

Recently we reported the results of some semiempirical and ab initio studies in which we compared the electronic structure of the hitherto unknown borinine with those of benzene and pyridine. The results of our calculations led us to the conclusion that the elusive nature of borabenzene is caused by its high reactivity, which might at least in part be due to the pronounced σ acceptor properties of a low-lying σ* molecular orbital.We now present the results of further ab initio and semiempirical (MNDO) investigations in which we performed full geometry optimizations for the molecule using two different basis sets (STO-3G, 4-31G) and also calculated the vibrational spectra of the 10B and 11B isotopomeric borabenzene molecules at the 4-31 G level of ab initio theory and with the semiempirical MNDO method.The calculated vibrational spectrum might be helpful to the experimentalist in identifying the molecule, for example trapped in a rare gas matrix among the side products.The calculated orbital energies can be useful in identifying the molecule by means of its photoelectron spectrum.

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