Magnetic coupling and dynamics in solid α and β‐O2. I. An ab initio theoretical approach

1987 ◽  
Vol 86 (6) ◽  
pp. 3583-3596 ◽  
Author(s):  
A. P. J. Jansen ◽  
A. van der Avoird
Keyword(s):  
Ab Initio ◽  
Theoretical Approach ◽  
Magnetic Coupling

Ab-initio theoretical approach to coherent phonon generation in solids

2014 ◽  
Author(s):  
Yasushi Shinohara ◽  
Shunsuke A. Sato ◽  
Kazuhiro. Yabana ◽  
Tomohito Otobe ◽  
Jun.-Ichi Iwata ◽  
...  
Keyword(s):  
Ab Initio ◽  
Theoretical Approach ◽  
Coherent Phonon ◽  
Phonon Generation

A theoretical approach to substituent effects. Stabilities and rotational barriers of β-substituted ethyl anions

1980 ◽  
Vol 33 (2) ◽  
pp. 241 ◽  
Author(s):  
A Pross ◽  
L Radom
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Theoretical Approach ◽  
Substituent Effects ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Rotational Barriers

Ab initio molecular orbital theory is used to study substituent effects in a series of substituted ethyl anions, XCH2CH2- (X = Li, BeH, BH2, CH3, NH2, OH and F). All substituents stabilize the anion relative to the corresponding neutral ethane. For electronegative substituents (NH2, OH and F) as well as CH3, this stabilization is achieved through enhanced hyperconjugative donation from the occupied 2p(C-) orbital to a vacant π*(CH2X) or π*(CH2) orbital; electropositive groups (Li, BeH and BH2) stabilize the anion primarily by 1,3-overlap between the occupied 2p(C-) orbital and the vacant 2p(X) orbital where such an interaction is possible. The importance of 1,3-interactions contrasts with the situation for cations XCH2CH2+ in which hyperconjugative interactions appear to be dominant.

Surface termination and thickness dependent magnetic coupling of Cr adlayers on Ni2MnGa(001) surfaces: An ab initio study

2021 ◽  
Vol 540 ◽  
pp. 168398
Author(s):  
Joydipto Bhattacharya ◽  
Dhanshree Pandey ◽  
Sudipta Roy Barman ◽  
Aparna Chakrabarti
Keyword(s):  
Ab Initio ◽  
Magnetic Coupling ◽  
Ab Initio Study ◽  
Surface Termination
Sign in / Sign up

Export Citation Format

Share Document