Ozone vibrational frequencies

S. M. Alder-Golden, S. R. Langhoff, C. W. Bauschlicher, and G. D. Carney, / Chem. Phys., 83, 255 (1985). Theoretical Calculation of Ozone Vibrational Frequencies (CASSCF). 

O. Hino, T. Kinoshita, G. K.-L. Chan, and R. J. Bartlett, Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone. J. Chem. Phys. 124, 114311 (2006). 

The addition of ozone to ethyne leads initially to formation of 1,2,3-trioxolene 7 with an estimated activation enthalpy of 9.6 kcal mol-1 at 298 K (cf. experiment, 10.2 kcal mol-1) and a reaction enthalpy of —55.5 kcal mol-1 <2001CPL268, 2001JA6127>. The vibrational frequencies were calculated for structure 7 by the PM3 method <1997PCA2471>. The intermediate 7 rapidly decomposes into a number of other intermediate products (see Section 6.05.4.1). 

The IR spectrum that results from dosing CF4 onto the SWNTs was measured before and after the ozone opening treatment/vacuum heating cycle. There is a vibrational frequency in the spectrum of CF4 that experiences diiferent relative shifts with respect to the values that it has in the gas phase when the CF4 molecules are adsorbed on the outside, or on the inside of the nanotubes. The shifted value of the frequency corresponding to adsorption on the interior of the nanotubes is only present on the etched nanotubes that corresponding to adsorption on the outer surface is present on both etched and nonetched tubes. (The traces corresponding to the unetched and etched spectra as a function of increased CF4 exposure are presented in Fig. 16.3.) Additionally, the intensity... 

K. Raghavachari, G. W. Trucks, J. A. Pople, and E. Replogle, Chem. Phys. Lett., 158, 207 (1989). Highly Correlated Systems Structure, Binding Energy and Harmonic Vibrational Frequencies of Ozone. 

D. H. Magers, W. N. Lipscomb, R. J. Bartlett, and J. F. Stanton,/. Chem. Phys., 91,1945 (1989). The Equilibrium Structure and Harmonic Vibrational Frequencies of Ozone Coupled-Cluster Results Including Triple Excitations. 

The ratio of the vibration statistical sums (F . F ° )/(F. F° which stands for the variations of the vibration frequencies is unit. At the same time for the ozone molecule which is characterized by two valent vibrational frequencies at 1106 and 1036 cm and one deformational at 703 cm one can expect a decrease of the frequency at 703 cm", but not lower than the value within the range of 150-200 cm" to became kinetic active at 300K. 

Monomeric neutral SO4 can be obtained by reaction of SO3 and atomic oxygen photolysis of S03/ozone mixtures also yields monomeric SO4, which can be isolated by inert-gas matrix techniques at low temperatures (15-78 K). Vibration spectroscopy indicates either an open peroxo Cj structure or a closed peroxo C2v structure, the former being preferred by the most recent study, on the basis of agreement between observed and calculated frequencies and reasonable values for the force constants ... 

ABSORPTION BAND. A range of wavelengths (or frequencies) in the electromagnetic spectrum within which radiant energy is absorbed by a substance. When the absorbing substance is a polyatomic gas, an absorption band actually is composed of a group of discrete absorption lines, which appear to overlap. Each line is associated with a particular mode of vibration or rotation induced in a gas molecule by the incident radiation. The absorption bands of oxygen and ozone are often referred to in the literature of atmospheric physics. 

Transformation of the molecular structure as a result of the ozone-induced free radical oxidation of the different samples of fibrin-stabilizing factor was studied by techniques of vibrational spectroscopy. On FTIR spectrum of pFXIII there are many well-defined absorption bands in the region of valence vibration of X-H (3000-2400/cm) and in low-frequency region (1300-500/cm). Both of these areas may be a good source of structural information in this case. Particularly the bands of S-H valence vibration of cysteine residues in protein appear in the region of 2520-2600/cm,... 

Then, by using geometry obtained without its following optimization for each point of IRC cmve were found corrections to energy, using MRMP2 method. For estimation of rate constant calculation of frequencies of normal mode vibrations in terms of MCSCF(14,11) method. To obtain thermodynamical fimctions frequencies of vibrations of ozone with MCSCF(12, 9) and olefins (MCSCF(2,2)). Value of k were found in terms of transition state theory ... 

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