scholarly journals Spin–Orbit Coupling and Potential Energy Functions of Ar2+ and Kr2+ by High-Resolution Photoelectron Spectroscopy and ab Initio Quantum Chemistry

2012 ◽  
Vol 8 (10) ◽  
pp. 3671-3685 ◽  
Author(s):  
R. Mastalerz ◽  
O. Zehnder ◽  
M. Reiher ◽  
F. Merkt
Keyword(s):  
High Resolution ◽  
Potential Energy ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Energy Functions ◽  
Potential Energy Functions

Ab initio CI calculations on potential energy curves of low-lying states of BrF and its cation including spin–orbit coupling

2014 ◽  
Vol 1032 ◽  
pp. 20-26 ◽  
Author(s):  
Rui Li ◽  
Xiaomei Zhang ◽  
Wei Feng ◽  
Yuanfei Jiang ◽  
Dehou Fei ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Orbit Coupling ◽  
Potential Energy Curves ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Ci Calculations

Ab initio study including spin–orbit coupling of the electronic band structure and magnetic properties of h-HoMnO3

2021 ◽  
Author(s):  
A. Chadli ◽  
B. Lagoun ◽  
L. Aissani ◽  
Y. Berhail ◽  
G. Manca ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Band Structure ◽  
Ab Initio ◽  
Electronic Band Structure ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Ab Initio Study ◽  
Electronic Band

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

scholarly journals Ab initio calculations in atoms, molecules, and solids, treating spin–orbit coupling and electron interaction on an equal footing

2022 ◽  
Vol 156 (1) ◽  
pp. 014107
Author(s):  
Brandon Eskridge ◽  
Henry Krakauer ◽  
Hao Shi ◽  
Shiwei Zhang
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Orbit Coupling ◽  
Electron Interaction ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Equal Footing
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