Parametrization of the Scaling Factor in the Quasi-Relativistic INDO Method Based on the Equilibrium Geometries and Vibrational Frequencies of Electroneutral Closed-Shell XY4 Molecules Possessing the Td Symmetry

1994 ◽  
Vol 59 (9) ◽  
pp. 1901-1910
Author(s):  
Ladislav Turi Nagy ◽  
Marek Liška ◽  
Daniel Tunega
Keyword(s):  
Gas Phase ◽  
Closed Shell ◽  
Vibrational Frequencies ◽  
Scaling Factor ◽  
Indo Method ◽  
Approximation Approach ◽  
Phase Data ◽  
Equilibrium Geometries ◽  
Best Fit ◽  
Vibrational Wavenumbers

The parameter K in the quasi-relativistic INDO (QR-INDO) relation hiAjBcore = 1/2 K Si,j (βiA + βjB) was optimized by applying the QR-INDO method to the optimization of the geometries and calculation of vibrational wavenumbers of 36 molecules of the XY4 type with X = C, Si, Ti, Ge, Zr, Sn, Hf and Pb, and Y = H, F, Cl, Br and I. The calculations were performed for 10 values of K uniformly spaced across the region of 1.1 to 2.0. The optimum value with which the best fit of the bond lengths and vibrational frequencies was achieved was K = 1.5. This is very close to the value of 1.4 recommended in the literature. The study was performed using recent tabulated gas-phase data. The application of the variable scaling approximation approach was found generally unsuitable.

Differences and Commonalities in the Gas-Phase Reactions of Closed-Shell Metal Dioxide Clusters [MO2]+(M=V, Nb, and Ta) with Methane

2016 ◽  
Vol 22 (21) ◽  
pp. 7225-7228 ◽  
Author(s):  
Shaodong Zhou ◽  
Jilai Li ◽  
Maria Schlangen ◽  
Helmut Schwarz
Keyword(s):  
Gas Phase ◽  
Closed Shell ◽  
Gas Phase Reactions

scholarly journals Effect of additional side groups on the vibrational frequencies of benzoquinone molecules

BIBECHANA ◽  
2016 ◽  
Vol 14 ◽  
pp. 66-76
Author(s):  
Nabin Kumar Raut ◽  
Hari Prasad Lamichhane
Keyword(s):  
Ir Spectra ◽  
Gas Phase ◽  
Vibrational Frequencies ◽  
The Other ◽  
Methyl Groups ◽  
Computational Investigation ◽  
Strongly Coupled ◽  
Solvent Phase ◽  
Other Hand

The present work enumerates detailed computational investigation into the IR spectra in gas phase and in solvent of 1, 4- Benzoquinone family (benzoquinone (BQ), duroquinone (DQ), plastoquinone (PQ), ubiquinone (UQ), and dimethoxy dimethyl benzoquinone (MQo)). In  the spectra of BQ, PQ, and DQ, we observed separate intense carbonyl (C=O) and C=C bands respectively around 1730 cm-1 (intense), 1645 cm-1 (weak). On the other hand, for UQ and MQo, three prominent bands around 1652, 1703, and 1733 cm-1 were observed, where two C=O modes were uncoupled but one of the carbonyl is strongly coupled with C=C vibrations. The additional methyl groups downshift the intense carbonyl bands and upshift C=C mode frequencies. The carbonyl modes further downshifted in the solvent phase calculation.BIBECHANA 14 (2017) 66-76

The vibrational force field of diazirine from gas phase data and from ab initio calculations

1994 ◽  
Vol 320 ◽  
pp. 107-123 ◽  
Author(s):  
Brenda P. Winnewisser ◽  
Alberto Gambi ◽  
Manfred Winnewisser
Keyword(s):  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gas Phase ◽  
Phase Data

scholarly journals Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

2019 ◽  
Vol 21 (24) ◽  
pp. 12798-12805 ◽  
Author(s):  
Sana Habka ◽  
Thibaut Very ◽  
Jeremy Donon ◽  
Vanesa Vaquero-Vara ◽  
Benjamin Tardivel ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Gas Phase ◽  
Ion Pairs ◽  
Phase Data

Ion pairs between sodium and acetate are evidenced by IR spectroscopy in solution with the help of gas phase data and simulations.

Gas-phase reaction of CeVO5+ cluster ions with C2H4: the reactivity of cluster bonded peroxides

2015 ◽  
Vol 44 (7) ◽  
pp. 3128-3135 ◽  
Author(s):  
Jia-Bi Ma ◽  
Jing-Heng Meng ◽  
Sheng-Gui He
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Closed Shell ◽  
Cluster Ions ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Metal Oxide Clusters ◽  
Transition Metal Oxide Clusters ◽  
Hydrocarbon Molecules ◽  
First Time

The reactivity of the peroxide unit with hydrocarbon molecules on transition metal oxide clusters with a closed-shell electronic structure has been identified for the first time.

Computational Determination of Heats of Formation of Energetic Compounds

1995 ◽  
Vol 418 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray ◽  
M. Edward Grice
Keyword(s):  
Gas Phase ◽  
Density Functional ◽  
Functional Group ◽  
Solid Phase ◽  
Heats Of Formation ◽  
Energetic Compounds ◽  
Phase Data ◽  
Heats Of Vaporization ◽  
Group Effects

AbstractA recently-developed density functional procedure for computing gas phase heats of formation is briefly described and results for several categories of energetic compounds are summarized and discussed. Liquid and solid phase values can be obtained by combining the gas phase data with heats of vaporization and sublimation estimated by means of other relationships. Some observed functional group effects upon heats of formation are noted.

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