scholarly journals Structures and harmonic vibrational frequencies for excited states of diatomic molecules with CCSD(R12) and CCSD(F12) models

2009 ◽  
Vol 130 (12) ◽  
pp. 124101 ◽  
Author(s):  
Jun Yang ◽  
Christof Hättig
Keyword(s):  
Excited States ◽  
Diatomic Molecules ◽  
Vibrational Frequencies

Theoretical studies of 2-quinolinol: Geometries, vibrational frequencies, isomerization, tautomerism, and excited states

2014 ◽  
Vol 613 ◽  
pp. 29-33 ◽  
Author(s):  
Yi Pan ◽  
Kai-Chung Lau ◽  
Muneerah Mogren Al-Mogren ◽  
Ahmed Mahjoub ◽  
Majdi Hochlaf
Keyword(s):  
Excited States ◽  
Vibrational Frequencies ◽  
Theoretical Studies

Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics

1997 ◽  
Vol 275 (5-6) ◽  
pp. 506-512 ◽  
Author(s):  
Valérie Wathelet ◽  
Benoît Champagne ◽  
David H. Mosley ◽  
Jean-Marie André ◽  
Sandro Massidda
Keyword(s):  
Molecular Dynamics ◽  
Diatomic Molecules ◽  
Vibrational Frequencies
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