Characterization of Ground State Electron Configurations of High-Spin Quintet Ferrous Heme Iron in Deoxy Myoglobin Reconstituted with Trifluoromethyl Group-Substituted Heme Cofactors

2016 ◽  
Vol 55 (23) ◽  
pp. 12128-12136 ◽  
Author(s):  
Tomokazu Shibata ◽  
Yuki Kanai ◽  
Ryu Nishimura ◽  
Liyang Xu ◽  
Yuki Moritaka ◽  
...  
Keyword(s):  
High Spin ◽  
Ground State ◽  
Heme Iron ◽  
Trifluoromethyl Group ◽  
State Electron ◽  
Ferrous Heme ◽  
Ground State Electron

Erratum: Why is the ground state electron configuration for Lithium 1s(2)2s ?

2021 ◽  
Author(s):  
Will Stacey ◽  
Frank Marsiglio
Keyword(s):  
Ground State ◽  
Virial Theorem ◽  
Variational Calculation ◽  
Electron Configuration ◽  
State Electron ◽  
Ground State Electron

Abstract For the variational calculation involving the 1s22s state, we inadvertently filed energy contributions into the wrong categories, with the result that the Virial Theorem appeared to be violated. The overall calculation of the energy was done correctly, and appropriate assignment of the different energy contributions now confirms that the Virial Theorem is obeyed. Obviously, our conclusions are unchanged.

Ground-state electron transfer in all-polymer donor–acceptor heterojunctions

2020 ◽  
Vol 19 (7) ◽  
pp. 738-744 ◽  
Author(s):  
Kai Xu ◽  
Hengda Sun ◽  
Tero-Petri Ruoko ◽  
Gang Wang ◽  
Renee Kroon ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Ground State ◽  
State Electron ◽  
Donor Acceptor ◽  
Ground State Electron

Contraction of completeness-optimized basis sets: Application to ground-state electron momentum densities

2013 ◽  
Vol 138 (4) ◽  
pp. 044109 ◽  
Author(s):  
Susi Lehtola ◽  
Pekka Manninen ◽  
Mikko Hakala ◽  
Keijo Hämäläinen
Keyword(s):  
Ground State ◽  
Basis Sets ◽  
Electron Momentum ◽  
State Electron ◽  
Ground State Electron
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