Browsing Abstracts of OSU International Symposium on Molecular Spectroscopy 1990-1999 by Issue Date
Now showing results 1-20 of 3912
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EXPERIMENTAL AND THEORETICAL STUDIES OF ETHYL
Sears, Trevor J.; Johnson, Philip M. ( 1999 )First detected in 1988, the $-CH_{2}$ wagging fundamental of $C_{2}H_{5}$ recorded at high resolution by diode laser absorption extends from approximately 470 to more than $600 cm^{-1}$. The mode corresponds to the ... -
ELECTRONIC AND VIBRATIONAL SPECTROSCOPY OF THE $D_{2}$- METHOXY RADICAL, $CHD_{2}O$
Fan, W. Y.; Kalinovski, Ilia J.; Mann, A. M.; Moore, C. Bradley ( 1999 )The $CHD_{2}O$ radicals were produced by 355 nm photolysis of $CHD_{2}ONO$ seeded in Argon. Supersonic jet expansion cooled the radicals rotationally and the fluorescence-excitation spectrum was probed by a frequency-doubled ... -
MW AND mmWAVE TRANSITIONS OF THE $N_{2}-CO$ VAN DER WAALS COMPLEX
Xu, Yunjie; Jäger, Wolfgang ( 1999 )Rotational transitions of the $N_{2}-CO$ van der Waals complex, including the $N_{2}-^{13}CO$ and $N_{2}-^{13}C^{18}O$ isotopomers, were measured using a Fourier transform microwave spectrometer and a microwave-Terahertz ... -
INTRACAVITY-JET MILLIMETER WAVE SPECTROMETER OROTRON: THE STUDY OF Ne-CO AND $CO-H_{2}$
Pak, I.; Surin, L. A.; Dumesh, B. S.; Lewen, Frank; Roth, D. A.; Winnewisser, G. ( 1999 )A new intracavity-jet spectrometer has been built in order to detect in absorption very weak spectra of molecular species, primarily, molecular van der Waals complexes. The unique feature of the developed spectrometer is ... -
FAST-SCAN, PULSED-JET SUBMILLIMETER WAVE ABSORPTION SPECTROSCOPY
Melnik, Dmitry G.; Gopalakrishnan, Sandhya; Miller, Terry A.; De Lucia, Frank C. ( 1999 )A newly developed pulsed jet spectrometer utilizing an extension of the previously reported FASSST $technique^{a}$ is discussed. The output beam from a backward wave oscillator (BWO) is focused on a pulsed supersonic jet ... -
$^{14}N$ HYPERFINE SPLITTINGS IN THE MICROWAVE SPECTRUM OF FOUR ISOTOPOMERS OF $N_{2}O-HCl$
Leung, Helen O. ( 1999 )In the previously reported microwave spectrum of $N_{2}O-HCl^{a}$, the hyperfine splittings due to the quadrupolar $^{14}N$ nucleus were not resolved. The spectra of all three of the HCl-containing isotopomers from the ... -
ROTATIONAL SPECTRA OF THE $Ne-NH_{3}$ and $Kr-NH_{3}$ VAN DER WAALS COMPLEXES
Van Wijngaarden, Jennifer; Jäger, Wolfgang ( 1999 )Rotational spectra of the $Ne-NH_{3}$ and $Kr-NH_{3}$ van der Waals complexes were measured between 4 and 24 GHz using a pulsed jet cavity Fourier transform microwave spectrometer. The isotopomers studied include those of ... -
TOWARDS THE SOLVATION OF THE PEPTIDE BOND: ROTATIONAL SPECTRUM OF THE WATER-WATER-FORMAMIDE COMPLEX
Suenram, R. D.; Fraser, G. T. ( 1999 )Formamide $(H_{2}NCHO)$, the simplest molecule to contain a peptide linkage, has long served as test case for the evaluation of computational chemistry algorithms and for the the experimental and theoretical investigation ... -
DIRECT OBSERVATION OF THE vdW BENDING BAND OF THE OCO-HF CLUSTER IN THE MILLIMETER-WAVE REGION
Ishiguro, M.; Tanaka, Takehiko; Harada, Kensuke; Tanaka, Keiichi ( 1999 )The rovibrational transitions in the low frequency bending (vdW) mode of the intermolecular hydrogen bond in the OCO-HF cluster have been observed by millimeter-wave and submillimeter-wave spectroscopy combined with pulsed ... -
SUBMILLIMETER-WAVE SPECTROSCOPY OF THE VAN DER WAALS BENDING BAND OF Ar-HBr
Harada, Kensuke; Mizoguchi, A.; Bailleux, S.; Tanaka, Keiichi ( 1999 )The Ar-HBr cluster has a large amplitude intermolecular bending motion. The excited states of the van der Waals vibrations were observed by $infrared^{a}$ and far $infrared^{b}$ laser spectroscopy. The cluster has a nearly ... -
DENSITY FUNCTIONAL THEORY CALCULATION OF EXCITED-STATE PROPERTIES OF ACTINIDES
Zhang, Zhiyong; Harrison, Robert J. ( 1999 )Ground- and excited-state geometres and vibrational frequencies of $UO_{2}Cl^{2}_{4}$ are obtained by DFT calculations. Various approximate functionals are tested and the results are compared with experimental values. The ... -
THE ENERGY LEVELS OF URANIUM IONS DOPED INTO CALCIUM FLUORIDE
Brozell, Scott R.; Pitzer, Russell M. ( 1999 )Uranium ions in $CaF_{2}$ crystals have been studied extensively via electron paramagnetic resonance and optical spectroscopy. Various valencies and charge compensation mechanisms have been claimed. Ab initio spin-orbit ... -
PARALLEL RI-MP2 ENERGIES AND GRADIENTS: IMPLEMENTATION AND APPLICATIONS
Bernholdt, David E. ( 1999 )The so-called ``resolution of the identity'' integral approximation applied to second-order many-body perturbation theory (RI-MP2) is a method well-suited to the treatment of large chemical systems at a much lower computational ... -
AB INITIO CALCULATIONS OF THE NEPTUNYL ION, $NpO^{2+}_{2}$ AND OF THE DIOXONEPTUNIUM(+) $ION, NpO^{+}_{2}$
Matsika, Spiridoula; Pitzer, Russell M. ( 1999 )Spin-orbit Configuration Interaction calculations based on Relativistic Effective Core Potentials (RECPs) were used for the study of the linear $NpO^{2-}_{2}$ and $NpO^{+}_{2}$ ions. The ground state of $NpO^{2+}_{2}$ is ... -
ACTINYL IONS IN $Cs_{2}UO_{2}Cl_{4}$ CRYSTAL
Matsika, Spiridoula; Pitzer, Russell M. ( 1999 )During the last years in our group we have been studying the actinyl ions, their electronic spectra, symmetric-stretch vibrational frequencies and actinide-oxygen (An-O) equilibrium distances. Most experimental results, ... -
INTERACTIONS BETWEEN RELATIVISTIC QUANTUM CHEMISTS AND NMR EXPERIMENTALISTS: SOME RESULTS
De Jong, W. A. ( 1999 )The electric field gradients of uranyl, at the uranium nucleus and oxygen nuclei, in carbonate complexes have been calculated. The calculated results are used to estimate the $T_{1}$ spin-lattice relaxation times and ... -
HIGH VIBRATIONAL LEVELS AND POTENTIAL ENERGY CURVES FOR THE $O_{2} b^{1}\Sigma^{+}_{g}, a^{1}\Delta_{g}$, AND $X^{3} \Sigma^{-}_{g}$ STATES DERIVED FROM ATMOSPHERIC NIGHTGLOW EMISSIONS
Huestis, D. L.; Cosby, P. C.; Slanger, T. G.; Osterbrock, D. E. ( 1999 )The Earth's atmosphere has long been a source of spectroscopic information on molecular oxygen. The 10-m Keck telescope and HIRES spectrograph provide an unprecedented combination of sensitivity, dynamic range, and resolution ... -
SPECTRA AND LINEWIDTHS OF THE LOWEST TRIPLET STATES ${^{3}}A_{2}$ AND ${^{3}}B_{2}$ OF OZONE
Deppe, Sabine F.; Charvat, Aleš; Wachsmuth, Uwe; Abel, B. ( 1999 )Transitions to the low lying triplet states ${^{3}}A_{2}$ and $^{3}B_{2}$ of ozone in the near infrared spectral range $(9100 - 10520 cm^{-1})$ have been measured recently by Intracavity Laser Absorption Spectroscopy ... -
ROTATIONAL ANALYSIS OF THE NEAR INFRARED SINGLET-TRIPLET ELECTRONIC SPECTRUM OF OZONE
Bouvier, A. J.; Inard, D.; Churassy, S.; Bacis, R.; Brion, J.; Malicet, J.; Judge, R. H. ( 1999 )High Resolution Fourier Transform Infrared Spectrometry was used to study the rotational fine structure of the lowest energy singlet-triplet electronic spectrum of ozone, $^{16}O_{3}$ and $^{18}O_{3}$ near $9300 cm^{-1}$. ... -
LASER SPECTROSCOPY OF THE $PF(A^{3}\Pi)$ STATE
Nizamov, Boris; Setser, D. W. ( 1999 )Spectra of the PF $A {^{3}}\Pi_{0,1,2}(v^{\prime} = 3-11)-X^{3}\Sigma^{-}(0)$ bands were recorded using laser excitation spectroscopy. The PF molecules in the ground electronic state $X^{3}\Sigma^{-}$ were produced by ...