scholarly journals Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone

2006 ◽  
Vol 124 (11) ◽  
pp. 114311 ◽  
Author(s):  
Osamu Hino ◽  
Tomoko Kinoshita ◽  
Garnet Kin-Lic Chan ◽  
Rodney J. Bartlett
Keyword(s):  
Molecular Structure ◽  
Vibrational Frequencies ◽  
Coupled Cluster

Combined gas-phase electron diffraction and coupled cluster determination of the molecular structure of 3,4-dinitrofurazan - a propellant ingredient

2021 ◽  
pp. 131669
Author(s):  
Alexander V. Belyakov ◽  
Vitalii A. Losev ◽  
Anatolii N. Rykov ◽  
Igor F. Shishkov ◽  
Vladimir V. Kuznetsov ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Coupled Cluster ◽  
Gas Phase Electron Diffraction

Approximating Coupled Cluster Level Vibrational Frequencies with Composite Methods

2006 ◽  
Vol 110 (8) ◽  
pp. 2796-2800 ◽  
Author(s):  
Yanping Fan ◽  
Junming Ho ◽  
Ryan P. A. Bettens
Keyword(s):  
Vibrational Frequencies ◽  
Coupled Cluster ◽  
Composite Methods ◽  
Cluster Level

Molecular structure and vibrational frequencies of AlxOy (x=1,2; y⩽3) derived from ab initio calculations

1988 ◽  
Vol 144 (4) ◽  
pp. 373-377 ◽  
Author(s):  
J. Masip ◽  
A. Clotet ◽  
J.M. Ricart ◽  
F. Illas ◽  
J. Rubio
Keyword(s):  
Molecular Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Frequencies
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