On a Verification Algorithm for Tridiagonal Circulant Symmetric Linear Systems

Dimitrova, Nikolina

doi:10.1142/9789814291071_0033

Cited by 1 publication

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“…The prediction of the vibrational characteristics (vibrational frequencies and infrared intensities) of the hydrogen-bonded systems by ab initio and DFT calculations at different levels [15,[25][26][27][28][29][30][31][32] has become widely employed in order to elucidate the influence of the hydrogen bonding on the vibrational spectra of the monomers forming a complex.…”

Section: Vibrational Spectramentioning

confidence: 99%

Structures and Vibrational Spectra of the Hydrogen-Bonded Complexes Between Nitrous Acid and Acetone:Ab Initioand DFT Studies

Dimitrova

2010

Spectroscopy Letters

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The structures, stability, and vibrational spectra of the binary complexes formed between acetone and nitrous (trans and cis) acid have been investigated using ab initio calculations at the SCF and MP2 levels and B3LYP calculations with 6-311þþG(d,p) basis set. Full geometry optimization was made for the complexes studied. It was established that the complex (CH 3 ) 2 CO Á Á Á HONO-trans is more stable than the complex (CH 3 ) 2 CO Á Á Á HONO-cis by 0.5-0.8 kcalÁmol À1 . The accuracy of the calculations has been estimated by comparison between the predicted values of the vibrational characteristics (vibrational frequencies and infrared intensities) and the available experimental data. It was established, that the methods, used in this study are well adapted to the problem under examination. The predicted values with the B3LYP=6-311þþG(d,p) calculations are very near to the results, obtained with p). The calculated frequency shift Dn(OÀH) for the complex (CH 3 ) 2 CO Á Á Á HONO-trans (1A) is larger than for the complex (CH 3 ) 2 CO Á Á Á HONO-cis (1B). In the same time the intensity of this vibration increases dramatically upon hydrogen bonding. The calculated increase for the complex 1A is up to 15 times and for the complex 1B is up to 30 times. The changes in the vibrational characteristics (vibrational frequencies and infrared intensities) of (CH 3 ) 2 CO upon the complexation are more insignificant than the changes in the vibrational characteristics of HONO-trans and HONO-cis.

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Section: Vibrational Spectramentioning

confidence: 99%

Structures and Vibrational Spectra of the Hydrogen-Bonded Complexes Between Nitrous Acid and Acetone:Ab Initioand DFT Studies

Dimitrova

2010

Spectroscopy Letters

View full text Add to dashboard Cite

show abstract

On a Verification Algorithm for Tridiagonal Circulant Symmetric Linear Systems

Cited by 1 publication

References 2 publications

Structures and Vibrational Spectra of the Hydrogen-Bonded Complexes Between Nitrous Acid and Acetone:Ab Initioand DFT Studies

Structures and Vibrational Spectra of the Hydrogen-Bonded Complexes Between Nitrous Acid and Acetone:Ab Initioand DFT Studies

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