Browsing Abstracts of OSU International Symposium on Molecular Spectroscopy 19901999 by Title
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$C^{}_{7}$ AND THE DIFFUSE INTERSTELLAR BANDS
McCall, Benjamin J.; York, Donald G.; Oka, T. ( 1999 )The diffuse interstellar bands (DIBs) are a set of absorption features appearing in the visible spectra of stars whose lines of sight travese interstellar dust and gas. The identification of the carriers of these bands has ... 
THE $C^{3}\Pi$ STATE OF THE SO RADICAL
Clerbaux, C.; Colin, R. ( 1991 )The $B^{3}\Sigma^{} X^{3}\Sigma^{}$ emission spectrum of the SO radical has been reinvestigated at high resolution from a microwave discharge in $SO_{2} $ using a Bruker FTS 120HR spectrograph. Since $1932^{1}$, the ... 
THE $C_{2}N_{2} C^{1}B_{u}X^{1}\Sigma^{+}_{g}$ TRANSITION: ASSIGNMENT OF THE EXCITED ELECTRONIC STATE, ITS ORIGIN AND VIBRATIONAL FREQUENCIES
Halpern, J. B.; Huang, Yuhui ( 1998 )A new analysis is presented for the VUV $C_{2}N_{2} C^{1}B_{u}X^{1}\Sigma^{+}_{g}$ transition. Contrary to previous studies this is shown to be a linear to bent transition with a transbent $C^{1}B_{u}$ excited electronic ... 
$C_{3}^{}$ CARBON CLUSTER ION: STRUCTURE AND ASYMMETRIC STRECH MODE FREQUENCY
Szczepanski, J.; Wehlburg, Christine; Vala, Martin ( 1997 )Small negative carbon cluster ions including $C_{3}^{}$ have been generated using a dual laser beam apparatus. The 1064nm fundamental from a pulsed NdYAG laser was dispersed from the 532nm second harmonic and focus on a ... 
$C_{60}$ AND $C_{60} M$ COMPLEXES; THEORETICAL TREATMENT OF ELECTRONIC STRUCTURE, IONIZATION POTENTIALS, AND EXCITATION ENERGIES
Pitzer, Russell M.; Chang, Agnes H. H.; Ermler, W. C. ( 1991 )Restricted HartreeFock ab initio calculations using relativistic core potentials were performed on $C_{60}$ and $C_{60} M$ (M=K, Ca, Mn, Cs, Ba, La, Eu, U) complexes with M as the central metal atom. The icosahedral ... 
$(C_{6}H_{6})_{2}$: ROTATIONAL SPECTRUM, STRUCTURE AND DYNAMICS
Arunan, E.; Gutowsky, H. S. ( 1993 )The geometrical structure of the benzene dimer has been elusive in spite of extensive $studies.^{1}$ We report resolution of its rotational spectrum at low J(2 to 7) with a Balle/Flygare Fourier transform microwave ... 
CALCULATED NIR SPECTRA OF NEUTRAL AND CATIONIC PAHS
Kjaergaard, Henrik G.; Brooking, Karleen A.; Robinson, Timothy W. ( 1999 )We have calculated fundamental and overtone CHstretching vibrational band intensities of polycyclic aromatic hydrocarbons (PAHs) and their corresponding cations. The intensities were determined with a simple anharmonic ... 
CALCULATED OH STRETCHING VIBRATIONAL BAND INTENSITIES OF SMALL WATER CLUSTERS
Kjaergaard, Henrik G.; Low, Geoffrey R. ( 1999 )We have calculated fundamental and overtone OHstretching vibrational band intensities of the small water clusters. The intensities were determined with a simple harmonically coupled anharmonic oscillator (HCAO) local mode ... 
CALCULATED SPECTROSCOPIC PROPERTIES FOR NEGATIVE MOLECULAR IONS AND CLUSTER IONS
Botschwina, P. ( 1994 )Largescale ab initio calculations, mainly at the CEPA$1^{1}$ and $CCSD(T)P^{2}$ levels, were carried out for a number of negative molecular ions like $NO_{2}^{}, NCO^{},\\ HCC^{}, CH_{2}N^{}, BH_{3}^{}, CCl_{3}^{}, ... 
CALCULATING $H_{2}O$ STATES UP TO DISSOCIATION STATES USING PDVR3D
Mussa, Hamse Y.; Tennyson, Jonathan ( 1998 )Even small chemically bound molecules have $10^{5}$ or more bound states. Calculations of this size represent a grand challenge to conventional computers. We have parallelized DVR based program suite DVR3D(1) to give ... 
CALCULATION OF EQUILIBRIUM PROPERTIES OF HYDROGEN HALIDE DIMERS
Peterson, K. A.; Dunning, T. H., Jr. ( 1997 )Using correlation consistent basis sets and advanced methods for treating electron correlation, it is possible to the equilibrium binding energy and structure of hydrogen bonded species to accuracies of tenths of a kcal/mol ... 
CALCULATION OF EQUILIBRIUM PROPERTIES OF WEAKLY BOUND COMPLEXES
Peterson, K. A.; Woon, D. E.; Van Mourik, T.; Dunning, T. H., Jr. ( 1997 )Using correlation consistent basis sets and advanced methods for treating electron correlation, it is possible to compute the equilibrium properties ($D_{e}, r_{e}$, etc.) of weakly bound complexes to accuracies of a few ... 
CALCULATION OF HIGH ORDER RESONANCE INTERACTIONS IN $C_{2}HF$ USING THE CUBIC FORCE FIELD
Lehmann, K. K. ( 1992 )Recently, Holland, Lawrence, and Mills, determined several high order ($\Delta\nu=46$ quanta) interaction constants from the infrared spectrum of fluoroacetylene. Using quasidegenerate perturbation theory, I have calculated ... 
Calculation of IR Intensities of Highly Excited Vibrational States in HCN Using Van Vleck Perturbation Theory
McCoy, Anne B.; Sibert, Edwin L., III ( 1991 )Canonical Van Vleck perturbation theory (CVPT) is used to calculate electric dipole intensities for one, two, and threedimensional models of HCN. Lehmann and $Smith^{1}$ have illustrated that the intensities of overtone ... 
THE CALCULATION OF MOLECULAR PARAMETERS FOR A MOLECULE WITH AN INTERNAL ROTOR
Wang, Li; Duan, YunBo; Takagi, Kojiro ( 1998 )A detailed description of the numerical calculation of spectroscopic constants from the wellknown force constants or conversely the force constants from the spectroscopic ones, based on a recent formulation (Duan and ... 
CALCULATION OF ROTATIONAL STATETOSTATE OZONE RELAXATION RAISES FOR $O_{3}N_{2}, O_{3}O_{2}$ AND $O_{3}O_{3}$ COLLISIONS AND MODEL1ZATION OK THE $(100)\leftrightarrow (001)$ CORIOLISASSISTED INTERMODE TRANSFER
MenardBourcin, F.; Boursier, C.; Boulet, C.; Doyennette, L.; Menard, J.; Flaud, J. M. ( 1994 )Rotational statetostate rate constants have been calculated for $O_{3}M$ collisions $(M=O_{3}, N_{2}, O_{2})$ by a semiclassical method based on multipolar and atomatom potentials. Calculations lead to a strong ... 
CALCULATION OF SPECIFIC HEAT OF $NH_{4}Cl$ AT HIGH PRESSURES
Yurtseven, H. ( 1997 )Using an Ising model superimposed on an Einstein and/or Debye $model^{1}$ we calculated the specific neat $C_{p}$ of $Hh_{4}Cl$ for the tricritical and second order phase transitions in this crystal system. For this ... 
Calculation of the CASSCF Potential Energy Surface, the Dipole Moment Surfaces, the RotationVibration Energies and the Vibrational Transition Moments for $C_{3}$($\tilde{X} ^{1}\Sigma_{3}^{+}$)
Jensen, Per; Rohlfing, Celeste McMichael; Almlöf, J. ( 1992 )The $C_{3}$ molecule is of major importance in combustion processes, and it plays a role in astrochemistry. It has a very anharmonic bending mode with a bending fundamental energy observed $experimentally^{1}$ $63 cm^{1}$, ... 
CALCULATION OF THE RAMAN FREQUENCIES OF AMMONIA NEAR THE MELTING POINT
Yurtseven, H. ( 1998 )We have studied here the volume dependence of the Raman frequencies in ammonia solid I. By means of the values of the Gr\""{u}ncisen parameter obtained in the range between 195K and 172.8K, we used the volume data from the ... 
CALCULATION OF THE ROTATIONAL CONSTANTS A AND C FOR ISOTOPIC SPECIES OF SLIGHTLY PERTURBED $CH_{1}CN$ SYMMETRIC TOP MOLECULES
AlShare, M.; Qian, S. W.; Hajsaleh, J.; Roberts, J. A. ( 1992 )A technique employed earlier to calculate the rotational constants of $CH_{1}OCH$ is extended to the ground and two vibrational levels in the $v_{1}$ vibration of $CH_{1}CN$ for several isotopic species. The moments of ...