The CH asymmetric stretching region of the methanol spectrum has been measured from 2900 to 3200 cm$\sp{-1}$ using the newly constructed Fourier transform spectrometer (FTS). The nominal resolution, the reciprocal of twice the maximum optical path difference, is 0.004 cm$\sp{-1}$. / The objectives of this investigation were to identify, assign, and analyze the torsion-rovibrational transitions of the CH$\sb3$ asymmetric stretching fundamentals $v\sb2$ and $v\sb9$. The theory used in the investigation is principally that used by Lees and Baker with the modifications described by Y. Y. Kwan. It is here assumed that this model is suitable for fundamentals other than the torsion rotation. / A total of 13 P branch and 11 R branch series were assigned (13 series representing 6 excited states belonging to the $v\sb2$ fundamental and 11 series representing 5 excited states belonging to the $v\sb9$ fundamental). A partial nonlinear least squares analysis of the series origins yields a band center of 2999.44 cm$\sp{-1}$, a barrier height of 405.62 cm$\sp{-1}$, and a value of 5.29 cm$\sp{-1}$ for the moment of inertia of the methyl group about the symmetry axis for the $v\sb2$ fundamental. The corresponding values for the $v\sb9$ fundamental are 2970.18 cm$\sp{-1}$, 529.71 cm$\sp{-1}$, and 5.34 cm$\sp{-1}$ respectively. These parameters give a quality of fit with rms deviations of 1.15 cm$\sp{-1}$ and 1.26 cm$\sp{-1}$ for the $v\sb2$ and $v\sb9$ bands respectively. / A criterion was used to divide the assignments between two separate bands. A comparison between the asymmetric stretch data of methyl fluoride, the OH and CO stretch data of methanol indicates that our assignments are reasonable. / Tentative assignments of several series observed in the spectra based on calculations, using the fitted parameters and normal state parallel combination differences, are also given. / Source: Dissertation Abstracts International, Volume: 53-10, Section: B, page: 5260. / Major Professor: Robert H. Hunt. / Thesis (Ph.D.)--The Florida State University, 1992.

A detailed study of the OH stretching vibration of the hydrogen peroxide molecule was conducted covering the wavelength region from 3410 cm('-1) to 3794 cm('-1). Five data runs using 98% pure hydrogen peroxide were made, one of them of low intensity. Three calibration runs using 90% pure H(,2)O(,2) were carried out thus introducing water as a calibrant. In addition several runs were made with slightly heated or slightly cooled H(,2)O(,2) to enhance certain vibrational states. / Analysis of the data allowed extension of the series assignments for the perpendicular n = 0(--->)0' transitions to higher J values. New assignments were made for the P and R branches of the perpendicular n = 1(--->)1' transition. In addition tentative assignments were made for a few series belonging to the perpendicular n = 2(--->)2' transition and to parallel transitions identified in the band center region. Additional series were seen but were not identified though some may belong to the symmetric OH stretch vibration. / Assignments of series allowed the calculation of a more accurate set of values for the ground state and first excited state parameters. A hindering potential for the excited state was established with values for the cis barrier, trans barrier, and (zeta)(,o) of 2480.45 cm('-1), 426.77 cm('-1), and 108.808(DEGREES), respectively.(' ) / Source: Dissertation Abstracts International, Volume: 46-01, Section: B, page: 0209. / Thesis (Ph.D.)--The Florida State University, 1984.

The calculation of electronic properties of conjugated molecules is a problem of great interest in many areas of current research. We have developed a method based on using the static screened potential within the combined formalism of Green function theory and density response theory and apply this method to the calculation of electronic transition properties of a series of azabenzenes: pyridine, pyrazine, pyrimidine, pyridazine, s-triazine, as-triazine, and v-triazine. / This method consists of three basic stages of calculation. The first stage consists of a Pariser-Parr-Pople calculation using the Mataga-Nishimoto approximation for the potential. This produces a set of zero order molecular orbitals and energies which serve as input into the second stage of the method. The first step in this stage is the calculation of the free propagator from which, using techniques from diagrammatic perturbation theory, the dressed polarization propagator is obtained. This dressed propagator is calculated within the RPA with only diagonal exchange terms included and based on two different expansion: one is in terms of the singlet vertex function and the other in terms of the triplet vertex function. Using this we then calculate the static screened potential in three different ways. The first is based just on the free propagator while the other two are based on the two different dressed propagators calculated. Once these potentials are obtained we then return to stage 1 and re-iterate the PPP calculation using the static screened potentials in place of the Mataga-Nishimoto potential. This entire process is then repeated until the static screened potentials become self-consistent. From these self-consistent potentials molecular orbitals, energies, and generalized bond orders are obtained. These molecular orbitals and energies along with the self-consistent static screened potentials themselves serve as input into the equations of stage 3. It is here that transition energies and oscillator strengths are calculated according to either the RPA or the TDA and these final calculated quantities are compared as to their relative value depending on the type of approximations employed in order to make some qualitative assessment of their usefulness. / Source: Dissertation Abstracts International, Volume: 42-06, Section: B, page: 2424. / Thesis (Ph.D.)--The Florida State University, 1981.

Source: Dissertation Abstracts International, Volume: 40-06, Section: B, page: 2725. / Thesis (Ph.D.)--The Florida State University, 1979.

Source: Dissertation Abstracts International, Volume: 32-12, Section: B, page: 7234. / Thesis (Ph.D.)--The Florida State University, 1972.

Source: Dissertation Abstracts International, Volume: 32-11, Section: B, page: 6570. / Thesis (Ph.D.)--The Florida State University, 1971.

Source: Dissertation Abstracts International, Volume: 38-06, Section: B, page: 2734. / Thesis (Ph.D.)--The Florida State University, 1976.

Source: Dissertation Abstracts International, Volume: 33-02, Section: B, page: 0858. / Thesis (Ph.D.)--The Florida State University, 1972.

Source: Dissertation Abstracts International, Volume: 35-02, Section: B, page: 0980. / Thesis (Ph.D.)--The Florida State University, 1974.

Source: Dissertation Abstracts International, Volume: 35-08, Section: B, page: 4096. / Thesis (Ph.D.)--The Florida State University, 1974.