793 research outputs found
Dr. L.H. Whelchel, ITC, June 27, 2014
No full textThis video is a conversation with Dr. L.H. Whelchel. Dr. Whelchel talks about his book, "Sherman's March and the Emergence of the Independent Black Church Movement". Brad Ost, AUC Woodruff Library, is the interviewer
Dr. L.H. Whelchel, ITC, June 2011
No full textThis video is a conversation with Dr. L.H. Whelchel. Dr. Whelchel talks about his book, "The History and Heritage of African American Churches". Brad Ost, AUC Woodruff Library, is the interviewer
MAGNETIC SPIN-TORSION COUPLING IN METHANOL
No full textThe hyperfine structure of non-rigid molecules in which
hyperfine coupling arises from equivalent nuclei that can be
exchanged by large amplitude motions is of great interest and
lead to unexpected results. In the non-rigid (CD)
and (DO) dimers, the hyperfine structure arising for
nondegenerate tunneling sublevels can be accounted for using
an effective quadrupole coupling Hamiltonian with the same
coupling constant for all four deuterium atoms.footnote{Bhattacharjee, Muenter, and Coudert, {em
J. Chem. Phys.}~{bf 97} (1992) 8850; and Stahl and
Coudert, {em J. Mol. Spectrosc.}~{bf 157} (1993) 161.}
In the non-rigid species CDCOH and HCOOCH, the large
amplitude torsional motion leads to hyperfine patterns which
are qualitatively dependent on the torsional symmetry of the
levels.footnote{Coudert and Lopez, {em J.
Mol. Spectrosc.}~{bf 239} (2006) 135; and Tudorie,
Coudert, Huet, Jegouso, and Sedes, {em
J. Chem. Phys.}~{bf 134} (2011) 074314.} The interaction
between a large amplitude torsional motion and the hyperfine
coupling may also lead to a less known hyperfine effect,
the so-called magnetic spin-torsion coupling, which was
first studied by Heuvel and Dymanusfootnote{Heuvel and Dymanus, {em J. Mol. Spectrosc.}~{bf 45}
(1973) 282 and {em ibid} {bf 47} (1973) 363.} and which has
not yet been conclusively evidenced.
In this talk, the magnetic hyperfine structure of the non-rigid
methanol molecule will be investigated experimentally and
theoretically. 13 hyperfine patterns were recorded using two
molecular beam microwave spectrometers. These patterns, along
with previously recorded ones, were analyzed in an attempt
to evidence the effects of the magnetic spin-torsion coupling.
The theoretical approach setup to analyze the observed data
accounts for the spin-torsion coupling, in addition to the familiar
magnetic spin-rotation and spin-spin couplings, and relies
on symmetry considerations to build a hyperfine coupling
Hamiltonian and a spin-rotation-torsion wavefunction compatible
with the Pauli exclusion principle.
In the talk, the results of the analysis will be presented.
The hyperfine coupling parameters retrieved will be discussed
and we hope to be able to conclusively evidence the effects
of the magnetic spin-torsion.Made available in DSpace on 2016-01-05T20:05:01Z (GMT). No. of bitstreams: 3
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Previous issue date: 2
The Microwave Spectrum Of Monodeuterated Acetamide Ch2dc(=o)nh2
No full textAcetamide is an oblate asymmetric top displaying almost free internal rotation of its methyl group. The microwave spectrum of the normal species (\chem{CH_3C(=O)NH_2}) has already been studied and a value\footnote{Ilyushin, Alekseev, Dyubko, Kleiner, and Hougen, {\em J.\ Molec.\ Spectrosc.}~{\bf 227} (2004) 115} of only 25~\wn\ was retrieved for the height of the potential barrier hindering the internal rotation. No spectroscopic results are available about the monodeutared species with a partially deuterated \chem{CH_2D} methyl group which will be the subject of the present talk.
The effects of deuteration on the hindering potential\footnote{Lauvergnat, Coudert, Klee, and Smirnov, {\em J.\ Molec.\ Spectrosc.}~{\bf 256} (2009) 204} will be investigated first. They lead to qualitative changes of the hindering potential no longer resembling that of the normal species and displaying several inequivalent minima.\footnote{Margul\`es, Coudert, M\o llendal, Guillemin, Huet and Jane\v{c}kov\`a, {\em J.\ Molec.\ Spectrosc.}~{\bf 254} (2009) 55} A determination of the torsional potential will be attempted through an analysis of the microwave spectrum of the monodeuterated species in which torsion-rotation energies are calculated with the approach developed for monodeuterated methanol,\footnote{Coudert, Zemouli, Motiyenko, Margul\`es, and Klee, {\em J.\ Chem.\ Phys.}~{\bf 140} (2014) 064307} accounting for the torsion-rotation Coriolis coupling and for the dependence of the inertia tensor on the torsional angle.
A low temperature spectrum, recorded with the MB-FTMW spectrometer in Lille, has already been analyzed and 14 transitions could be assigned up to . Room temperature spectra have also been recorded in the 7--91 and 150--165~GHz frequency ranges and more than 100 transitions have been assigned up to for the ground torsional state.
In the paper, deuteration effects will be discussed and we hope to assign a sufficient number of microwave transitions in order to obtain the first quantitative information about the hindering potential of monodeuterated acetamide.Made available in DSpace on 2014-09-17T16:56:32Z (GMT). No. of bitstreams: 3
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Previous issue date: 2014-06-2
The rotation-torsion spectrum of doubly deuterated methanol cd2hoh
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Previous issue date: 22Doubly deuterated methanol CDHOH is a non-rigid molecule
displaying internal rotation of its asymmetrical CDH methyl
group. Like the isotopic species of methanol with a symmetrical
CH or CD group, it displays a strong rotation-torsion
Coriolis coupling. Unlike these species, it also displays a
dependence of its generalized inertia tensor on the angle of
internal rotation. Its complicated rotation-torsion spectrum
was investigated in the microwave,\footnote{Liu \& Quade,
{\em J.\ Mol.\ Spectrosc.}~{\bf 146} (1991) 252; Su, Liu, \&
Quade, {\em J.\ Mol.\ Spectrosc.}~{\bf 149} (1991) 557; Quade,
Liu, Mukhopadhyay, \& Su, {\em J.\ Mol.\ Spectrosc.}~{\bf 192}
(1998) 378; Su \& Quade, {\em J.\ Chem.\ Phys.}~{\bf 90} (1989)
1396} submillimeter-wave,\footnotetext[2]{Ndao, Tchana, Coudert,
Motiyenko, Margul\`es, Barros, Manceron, \& Roy, {\em J.\ Mol.\
Spectrosc.}~{\bf 326} (2015) 136}\footnotetext[3]{Mukhopadhyay,
{\em Inf.\ Phys.\ Tech.}~{\bf 75} (2016) 139; {\em ibid.}~{\bf
76} (2016) 116} terahertz, and FIR
domains. Although more than 3000 transitions have been assigned
so far, no global analysis, like the one performed for the
similar species CHDOH,\footnotetext[4]{Coudert, Zemouli,
Motiyenko, Margul\`es, \& Klee, {\em J.\ Chem.\ Phys.}~{\bf 140}
(2014) 064307} has been carried out.
In this talk, new assignments in the terahertz and FIR spectra
of CDHOH will be reported. Parallel and perpendicular
transitions, characterized by a higher -value than in our
previous investigation, could be identified up to for
the three lowest lying torsional states. Using the theoretical
approach developed for CHDOH, a global analysis of the
available high-resolution data has been attempted in order
to check the new assignments and to retrieve spectroscopic
parameters such as those describing the hindering potential and
the generalized inertia tensor.\footnotetext[5]{Liu \& Quade,
{\em J.\ Mol.\ Spectrosc.}~{\bf 146} (1991) 238; El Hilali,
Coudert, Konov, \& Klee, {\em J.\ Chem.\ Phys.}~{\bf 135}
(2011) 194309} So far, this global analysis has been
restricted to transitions with as rotation-torsion
levels with are affected by strong rotation-torsion
couplings and cannot be properly modeled. Hopefully this issue
will be dealt with by the time of the Symposium
The bending-rotation approach applied to the methylene radical ch2
No full textMade available in DSpace on 2020-06-26T03:04:31Z (GMT). No. of bitstreams: 2
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Previous issue date: 22Quasi-linear molecules display a large amplitude bending
mode allowing them to sample their linear configuration.
This leads to a strong coupling between the overall rotation
and the bending mode and to a singularity in their Hamiltonian.
Quasi-linearity has been extensively studied in bent light
triatomic molecules like water molecule and the
amidogen (NH) and methylene
(CH) radicals as they display a low
barrier to linearity ranging from 12\,000~cm for NH
to less than 2000~cm for CH.\footnotetext[1]{Jungen,
Hallin, \& Merer, {\em Molec.\ Phys.}~{\bf 40} (1980) 25;
Bunker, Jensen, Kraemer, \& Beardsworth, {\em J.\ Chem.\
Phys.}~{\bf 85} (1986) 3724; Partridge \& Schwenke, {\em J.\
Chem.\ Phys.}~{\bf 106} (1997) 4618} Their rovibrational
energy levels can be computed with almost spectroscopic accuracy
using variational approaches or, if a higher accuracy is needed,
with reduced dimensionality models such as the effective
Bending-Rotation approach,\footnotetext[2]{Coudert, {\em Mol.\
Phys.}~{\bf 96} (1999) 941} already applied to treat the anomalous
centrifugal distortion of the water molecule\footnotetext[3]{Yu,
Pearson, Drouin, Martin-Drumel, Pirali, Vervloet, Coudert,
M\"uller, \& Br\"unken, {\em J.\ Mol.\ Spectrosc.}~{\bf 279}
(2012) 16} and the amidogen radical.\footnotetext[4]{TD03,
Martin-Drumel, Pirali, \& Coudert, 72nd ISMS, Urbana-Champaign, June 19--23,
2017}
In this talk, the Bending-Rotation approach will be
tentatively applied to the fitting of high-resolution data
pertaining to the vibronic ground state of the methylene
radical. The data from previous experimental investigations
will be considered in the analysis. Due to the very low
barrier to linearity of CH, its rovibrational energy levels
are somewhere in between those of a bent molecule and
those of a linear molecule leading to anomalous centrifugal
distortion.\footnotetext[5]{Br\"unken, M\"uller, Lewen, \&
Giesen, {\em J.\ Chem.\ Phys.}~{\bf 123} (2005) 164315}
Its rotational energy cannot be computed using the standard
approaches developed for semi-rigid molecules. The present
analysis will, therefore, provide us with a test for the
Bending-Rotation approach. In the talk, we will try to see how well the
anomalous centrifugal distortion is taken into account and
we will try to retrieve the dependence of the spin-rotation
coupling on the bending angle
Terahertz spectroscopy of deuterated acetaldehyde: CH2DCHO
No full textThis study follows our recent investigations about deuterated methyl-top species of complex organic molecules: methanol,\footnote{Coudert, L. H.; {\em et al.} {\em J. Chem. Phys.}~{\bf140}, (2014) 64307} methyl formate,\footnote{Coudert, L. H.; {\em et al.} {\em ApJ}~{\bf779}, (2013) 119} and dimethyl ether.\footnote{Richard, C.; {\em et al.} {\em A\&A}~{\bf552}, (2013) A117} In particular these works led the first ISM detection of \chem{HCOOCH_2D} and \chem{CH_2DOCH_3}.
Acetaldehyde is not very abundant in the ISM, but this is a very interesting case from the spectroscopic point of view as it is an intermediate case between methyl formate and methanol. In the normal species of acetaldehyde, the barrier to internal rotation\footnote{Smirnov, I. A.; {\em et al.} {\em J. Mol. Spectrosc.} ~{\bf295} (2014) 44} V is 408cm which is close to the value in methyl formate\footnote{Ilyushin, V.; {\em et al.} {\em J. Mol. Spectrosc.} ~{\bf255} (2009) 32}: 373 cm. However, the value of the Coriolis coupling constant is
0.33 in acetaldehyde which is a much larger value than in methyl formate,
0.08, meaning that the coupling between the torsion and the overall rotation
is more important. \\
The sample was not a commercial one and half of its amount is the normal
species which leads to a more difficult line assignment.
The spectra were recorded in Lille between 75 and 950~GHz with a solid-state
submillimeter-wave spectrometer. The starting point of the analysis was the centimeter-wave measurements carried out for the sym and asym- conformers.\footnote{Turner, P. H.; and Cox, A. P. {\em Chem. Phys. Lett.}~{\bf42}, (1976) 84 - Turner, P. H.; Cox, A. P.; and Hardy, J. A. {\em J.C.S. Farady Trans.}~{\bf2}, (1981) 1217}
A comparison between the approach developed for deuterated methyl formate
(\chem{HCOOCH_2D}), based on the water dimer formalism, and that designed
recently for deuterated methanol (\chem{CH_2DOH}) will be presented.\\
\em{This work is supported by the CNES and the Action sur Projets de l'INSU, PCMI.}Made available in DSpace on 2014-09-17T16:55:39Z (GMT). No. of bitstreams: 3
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Previous issue date: 2014-06-2
The Bending-rotation Approach Applied To The Methylene Radical Ch<sub>2</sub>
No full text"Quasi-linear molecules display a large amplitude bending
mode allowing them to sample their linear configuration.
This leads to a strong coupling between the overall
rotation and the bending mode and to a singularity in their
Hamiltonian. Quasi-linearity has been extensively studied
in many species including the closed shell water molecule
and the open shell amidogen (NH) and methylene (CH)
radicals. For these three species, the barrier to linearity ranges
from 12\,000~cm for NH to less than 2000~cm
for CH.\footnote{Jungen, Hallin, and Merer, {\em
Molec.\ Phys.}~{\bf 40} (1980) 25; Bunker, Jensen, Kraemer,
and Beardsworth, {\em J.\ Chem.\ Phys.}~{\bf 85} (1986) 3724;
Partridge and Schwenke, {\em J.\ Chem.\ Phys.}~{\bf 106}
(1997) 4618} Their rovibrational energy levels can be
computed with almost spectroscopic accuracy using variational
approaches or, if a higher accuracy is required, with reduced
dimensionality models such as the effective Bending-Rotation
approach,\footnote{Coudert, Marin-Drumel, and Pirali,
{\em J.\ Mol.\ Spectrosc.}~{\bf 303} (2014) 36} already applied to treat the anomalous
centrifugal distortion of the water molecule
and of the amidogen radical.\footnote{TD03,
Martin-Drumel, Pirali, and Coudert, 72nd ISMS, Urbana-Champaign,
June 19--23, 2017}
In this talk, the Bending-Rotation approach is extended,
adding the spin-rotation and spin-spin fine couplings,
so as to be used in the case of the methylene radical.
The new approach is applied to the fitting of high-resolution
data pertaining to this species. In addition to the ground
state data previously analyzed,\footnote{Br\""unken,
M\""uller, Lewen, and Giesen, {\em J.\ Chem.\ Phys.}~{\bf 123}
(2005) 164315} the data set includes FIR transitions
belonging to the band.\footnote{Sears, Bunker, and McKellar, {J.\ Chem.\ Phys.}~{\bf 77} (1982) 5363;
McKellar, Yamada, and Hirota, {\em J.\ Chem.\ Phys.}~{\bf 79} (1983) 1220; and
Marshall and McKellar, {\em J.\ Chem.\ Phys.}~{\bf 85} (1986) 3716} 336 transitions were reproduced
with a standard deviation of 1.3 using 42 spectroscopic
parameters.\footnote{Coudert, {\em J.\ Chem.\
Phys.}~{\bf 153} (2020) 144115} In the talk, the results
of this analysis will be reported and the dependence on the
bending angle retrieved for the spin-rotation and spin-spin
fine couplings will be discussed. We will also try to see if
the analysis results can be further improved."Made available in DSpace on 2021-09-24T21:09:33Z (GMT). No. of bitstreams: 2
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Previous issue date: 2021-06-2
Global Analysis Of The Cd<sub>2</sub>hoh Molecule Rotation-torsion Spectrum
No full textDoubly deuterated methanol CDHOH is a non-rigid molecule
displaying internal rotation of its asymmetrical CDH methyl
group. Like the isotopic species of methanol with a symmetrical
CH or CD group, it displays a strong rotation-torsion
Coriolis coupling. Unlike these species, it also displays a
dependence of its generalized inertia tensor on the angle of
internal rotation. Its complicated rotation-torsion spectrum
was investigated in the microwave,\footnote{Liu and Quade,
{\em J.\ Mol.\ Spectrosc.}~{\bf 146} (1991) 252; Su, Liu, and
Quade, {\em J.\ Mol.\ Spectrosc.}~{\bf 149} (1991) 557; Quade,
Liu, Mukhopadhyay, and Su, {\em J.\ Mol.\ Spectrosc.}~{\bf 192}
(1998) 378; Su and Quade, {\em J.\ Chem.\ Phys.}~{\bf 90} (1989)
1396} submillimeter-wave,\footnotetext[2]{Ndao, Tchana, Coudert,
Motiyenko, Margul\`es, Barros, Manceron, and Roy, {\em J.\ Mol.\
Spectrosc.}~{\bf 326} (2015) 136}\footnotetext[3]{Mukhopadhyay,
{\em Inf.\ Phys.\ Tech.}~{\bf 75} (2016) 139; {\em ibid.}~{\bf
76} (2016) 116}\footnotetext[4]{Mukhopadhyay and Billinghurst,
{\em Inf.\ Phys.\ Tech.}~{\bf 113} (2021) 103563}
terahertz, and FIR
domains. Although more than 3000 transitions have been assigned
so far, no global analysis, like the one performed for the
analogous species CHDOH,\footnotetext[5]{Coudert, Zemouli,
Motiyenko, Margul\`es, and Klee, {\em J.\ Chem.\ Phys.}~{\bf 140}
(2014) 064307} has been carried out.
In this talk, new assignments in the terahertz and FIR spectra
of CDHOH will be reported. Parallel and perpendicular
transitions, characterized by a higher -value than in our
previous investigation, could be identified up to for
the three lowest lying torsional states. Using the theoretical
approach developed for CHDOH, a global analysis of the
available high-resolution data could also be carried out and parameters describing the hindering potential and
the generalized inertia tensor\footnotetext[6]{Liu and Quade,
{\em J.\ Mol.\ Spectrosc.}~{\bf 146} (1991) 238; El Hilali,
Coudert, Konov, and Klee, {\em J.\ Chem.\ Phys.}~{\bf 135}
(2011) 194309} were determined.
So far, this global analysis has been
restricted to transitions with as rotation-torsion
levels with are affected by a yet non-identified
rotation-torsion
couplings and cannot be properly modeled.Made available in DSpace on 2021-09-24T21:08:52Z (GMT). No. of bitstreams: 2
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Previous issue date: 2021-06-2
The Torsional Spectrum Of Doubly Deuterated Methanol Chd2oh
No full textAlthough the torsional spectrum of several isotopic species of methanol with a symmetrical \chem{CH_3} or \chem{CD_3} was analyzed some time ago, it is recently,\footnote{El Hilali, Coudert, Konov, and Klee, {\em J.\ Chem.\ Phys.}~{\bf 135} (2011) 194309} and only for the monodeuterated species \chem{CH_2DOH}, that such an analysis was extended to the case of an asymmetrical methyl group.
In this talk, based on a Fourier transform high-resolution spectrum recorded in the 20 to 670~\wn\ region, the first analysis of the torsional spectrum of doubly deuterated methanol \chem{CHD_2OH} will be presented. The branch of many torsional subbands could be observed and their assignment was initiated using a theoretical torsion-rotation spectrum computed with an approach accounting for the torsion-rotation Coriolis coupling and for the dependence of the generalized inertia tensor on the angle of internal rotation.\footnote{Lauvergnat, Coudert, Klee, and Smirnov, {\em J.\ Mol.\ Spectrosc.}~{\bf 256} (2009) 204} 46 torsional subbands were thus assigned. For 28 of them, their rotational structure could be assigned and fitted using an effective Hamiltonian expressed as a expansion; and for 2 of them microwave transitions within the lower torsional level could also be included in the analysis.\footnote{Quade, Liu, Mukhopadhyay, and Su, {\em J.\ Mol.\ Spectrosc.}~{\bf 192} (1998) 378} In several cases these analysis revealed that the torsional levels are strongly perturbed.\footnote{Pearson, Yu, and Drouin, {\em J.\ Mol.\ Spectrosc.}~{\bf 280} (2012) 119}
In the talk, the torsional parameters retrieved in the analysis of the torsional subband centers will be discussed. The results of the analysis of the rotational structure of the torsional subbands will be presented and we will also try to understand the nature of the perturbations. At last, preliminary results about the analysis of the microwave spectrum will be presented.Made available in DSpace on 2014-09-17T16:54:51Z (GMT). No. of bitstreams: 3
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Previous issue date: 2014-06-2
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