Revisiting Mulliken’s Concepts about Rydberg States and Rydberg−Valence Interactions from Large-Scale Ab Initio Calculations on the Acetylene Molecule†

2009 ◽  
Vol 113 (47) ◽  
pp. 13210-13220 ◽  
Author(s):  
Fabrice Laruelle ◽  
Séverine Boyé-Péronne ◽  
Dolores Gauyacq ◽  
Jacques Liévin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale ◽  
Rydberg States ◽  
Acetylene Molecule

Vinylidene-acetylene cation isomerization investigated by large scale ab initio calculations

2006 ◽  
Vol 124 (21) ◽  
pp. 214305 ◽  
Author(s):  
Séverine Boyé-Péronne ◽  
Dolores Gauyacq ◽  
Jacques Liévin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale

scholarly journals Large-scale ab initio calculations based on three levels of parallelization

2008 ◽  
Vol 42 (2) ◽  
pp. 329-336 ◽  
Author(s):  
François Bottin ◽  
Stéphane Leroux ◽  
Andrew Knyazev ◽  
Gilles Zérah
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale

scholarly journals Use of the group theory for classification of electronic states of acetylene

2003 ◽  
Vol 68 (4-5) ◽  
pp. 363-381
Author(s):  
Stanka Jerosimic ◽  
Miljenko Peric
Keyword(s):  
Group Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Spectrum ◽  
Quantum Chemical ◽  
Electronic States ◽  
Global Structure ◽  
Acetylene Molecule

The electronic states of the acetylene molecule are classified employing the group theory combined with the use of the Walsh diagrams and some elementary quantum chemical considerations. The results of this analysis are compared with those obtained by explicit ab initio calculations. It is shown that the global structure of the electronic spectrum can be reproduced/predicted without carrying out detailed ab initio calculations. .

Si(111)-In Nanowire Optical Response from Large-scale Ab Initio Calculations

2011 ◽  
pp. 149-158
Author(s):  
W. G. Schmidt ◽  
S. Wippermann ◽  
E. Rauls ◽  
U. Gerstmann ◽  
S. Sanna ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale ◽  
Optical Response
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