The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)4] at the   point: A contribution from an ab initio periodic B3LYP calculation

2009 ◽  
Vol 94 (7) ◽  
pp. 986-994 ◽  
Author(s):  
M. Prencipe ◽  
Y. Noel ◽  
M. Bruno ◽  
R. Dovesi
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
B3lyp Calculation

Quantum chemical prediction of 2H-pyran vibration spectrum

1990 ◽  
Vol 55 (1) ◽  
pp. 10-20 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Vibration Spectrum ◽  
Equilibrium Geometry ◽  
Heterocyclic Molecule ◽  
Vibrational Transitions ◽  
Correlation Corrections

Ab initio MO optimalization of the 2H-pyran molecule leads to a defined equilibrium geometry of this so far not identified heterocyclic molecule and to a physical justification of its existence. More advanced nonempirical wavefunctions and temperature corrections indicate that heterocyclic molecule I is energetically less stable than non-cyclic isomers II and III. Wavenumbers of fundamental vibrational transitions of heterocycle I and also known (2E)-2,4-pentadienal (IIIb were calculated using 3-21 G wavefunctions. The vibrational spectrum of compound I is predicted on the basis of correlation corrections.

Ab initio calculation of the ro-vibrational spectrum of H2F+

2015 ◽  
Vol 316 ◽  
pp. 38-44 ◽  
Author(s):  
Aleksandra A. Kyuberis ◽  
Lorenzo Lodi ◽  
Nikolai F. Zobov ◽  
Oleg L. Polyansky
Keyword(s):  
Vibrational Spectrum ◽  
Ab Initio ◽  
Ab Initio Calculation

Borinine (Borabenzene): Its Structure and Vibrational Spectrum. A Quantumchemical Study

1987 ◽  
Vol 42 (4) ◽  
pp. 352-360 ◽  
Author(s):  
Gerhard Raabe ◽  
Wolfgang Schleker ◽  
Eberhard Heyne ◽  
Jörg Fleischhauer
Keyword(s):  
Electronic Structure ◽  
Vibrational Spectrum ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Photoelectron Spectrum ◽  
High Reactivity ◽  
Basis Sets ◽  
Rare Gas ◽  
Ab Initio Theory ◽  
Semiempirical Mndo

Recently we reported the results of some semiempirical and ab initio studies in which we compared the electronic structure of the hitherto unknown borinine with those of benzene and pyridine. The results of our calculations led us to the conclusion that the elusive nature of borabenzene is caused by its high reactivity, which might at least in part be due to the pronounced σ acceptor properties of a low-lying σ* molecular orbital.We now present the results of further ab initio and semiempirical (MNDO) investigations in which we performed full geometry optimizations for the molecule using two different basis sets (STO-3G, 4-31G) and also calculated the vibrational spectra of the 10B and 11B isotopomeric borabenzene molecules at the 4-31 G level of ab initio theory and with the semiempirical MNDO method.The calculated vibrational spectrum might be helpful to the experimentalist in identifying the molecule, for example trapped in a rare gas matrix among the side products.The calculated orbital energies can be useful in identifying the molecule by means of its photoelectron spectrum.

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