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72 Poster session, D25MOGADOC - A Database with Experimental Structure Informationon Small MoleculesJürgen Vogt, Natalja Vogt, and Rainer RudertChemical Information Systems, University of Ulm, 89069 Ulm, Germany,juergen.vogt@uni-ulm.deVogt J.Vogt N.Rudert R.In order to facilitate the access to structural and structure-related properties of freemolecules the group Chemical Information Systems (formerly Section for Spectra andStructure Documentation) at the University of Ulm has compiled and criticallyevaluated for almost four decades the literature in the field of gas-phase electrondiffraction, microwave spectroscopy and molecular radio astronomy. On this basis theMOGADOC database (the acronym stands for Molecular Gas-phase Documentation)has been established. MOGADOC enables the user to trace literature• for gasphase electron diffraction back to 1930• for microwave spectroscopy back to 1945• and for molecular radio astronomy back to 1965.The hierarchically constructed database contains now over 36,500 bibliographicreferences for about 10,000 inorganic, organic and organometallic compounds including8,500 numerical datasets with bond lengths and angles. Among the compounds there isa series of simple biomolecules such as aminoacids (glycine, alanine, proline, etc.),nucleobases (uracil, thymine, adenine, etc.), carbohydrates (glyceraldehyde, dihydroxypropanone,etc.), alkaloids (caffeine, nicotine, etc.) etc..The retrieval features of the HTML-based database, which runs by means of standardWWW browsers, have been described elsewhere in detail [1]. An implemented Javabasedstructure editor enables the user to retrieve structural formulas and their fragments[2-3]. Moreover, a Java-based applet has been developed, which enables the user tovisualize interactively the molecular structures three-dimensionally [4].The project has been supported by the Dr. Barbara Mez-Starck Foundation.References:[1] J. Vogt and N. Vogt, Struct. Chem. 14 (2003) 137.[2] J. Vogt, N. Vogt, and R. Kramer, J. Chem. Inform. Comput. Sci. 43 (2003) 357.[3] J. Vogt and N. Vogt, J. Mol. Struct. 695 (2004) 237.[4] N. Vogt, E. Popov, R. Rudert, R. Kramer, and J. Vogt, J. Mol. Struct. 978 (2010)201.
Poster session, D26 73Accurate Analytical Internuclear Potential for the Ground ElectronicState of the Oxygen Molecule<strong>Ph</strong>otos G. HajigeorgiouHajigeorgiou P.G.University of Nicosia, Cyprus, Hajigeorgiou.p@unic.ac.cyA highly accurate potential energy function in full analytical form has been obtained forthe ground electronic state of the oxygen molecule. Two distinct methods wereemployed to determine the potential function: (a) a higher-order WKB direct potentialfitting method employing vibrational term values, G υ, and rotational constants, B υ, and(b) a fully quantum-mechanical iterative method incorporating the numerical solution ofthe radial Schrödinger equation. The extended Lennard-Jones potential energy functionobtained is fully consistent with the data employed in its determination, including adispersion energy coefficient in the long-range region.
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Book of abstractsof the 22 th Inter
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CommitteesLocal Organizing committe
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Table of contentProgram of sessions
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8 Program of sessionsInvited Lectur
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10 Program of sessionsD6 Tasinato N
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12 Program of sessionsD23 Underwood
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14 Program of sessionsD43 Kirkpatri
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16 Program of sessionsG5 Ebert V. 1
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20 Program of sessionsH36 Vogt N.,
Page 22 and 23: 22 Program of sessionsJ8 Tudorie M.
Page 24 and 25: 24 Program of sessionsJ26 Osman O.,
Page 26 and 27: 26 Program of sessionsIoannes Marcu
Page 28 and 29: 28 Program of sessionsContributed L
Page 31 and 32: Invited LecturesASeptember 4, Tuesd
Page 33: Invited Lectures, A2 33Ultra sensit
Page 36 and 37: 36 Contributed Lectures, B1Chirped-
Page 38 and 39: 38 Contributed Lectures, B3Chirped
Page 40 and 41: 40 Contributed Lectures, B5Laborato
Page 43 and 44: Invited LecturesCSeptember 4, Tuesd
Page 45: Invited Lectures, C2 45Chiral recog
Page 48 and 49: 48 Poster session, D1Spectroscopic
Page 50 and 51: 50 Poster session, D3Ab-initio norm
Page 52 and 53: 52 Poster session, D5The 2 and 4
Page 54 and 55: 54 Poster session, D7IR spectroscop
Page 56 and 57: 56 Poster session, D9The stretching
Page 58 and 59: 58 Poster session, D11Rotationally-
Page 60 and 61: 60 Poster session, D13Frequency ana
Page 62 and 63: 62 Poster session, D15High-L atomic
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Page 66 and 67: 66 Poster session, D19Frequency-com
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Page 70 and 71: 70 Poster session, D23Variationally
Page 74 and 75: 74 Poster session, D27Theoretical I
Page 76 and 77: 76 Poster session, D29Spectroscopy
Page 78 and 79: 78 Poster session, D31Coriolis Anal
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Page 82 and 83: 82 Poster session, D35Dissociative
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Page 86 and 87: 86 Poster session, D39Low-energy vi
Page 88 and 89: 88 Poster session, D41New progress
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Page 93 and 94: Invited LecturesESeptember 5, Wedne
Page 95: Invited Lectures, E2 95Theoretical
Page 98 and 99: 98 Contributed Lectures, F1On the r
Page 100 and 101: 100 Contributed Lectures, F3High Re
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Page 105 and 106: Contributed LecturesGSeptember 5, W
Page 107 and 108: Contributed Lectures, G2 107Inversi
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122 Poster session, H9High resoluti
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124 Poster session, H11Structure, U
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126 Poster session, H13From succini
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128 Poster session, H15On the “Ex
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130 Poster session, H17Hyperfine sp
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132 Poster session, H19The first ro
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134 Poster session, H21High Resolut
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136 Poster session, H23Spectroscopy
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138 Poster session, H25New investig
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140 Poster session, H27Submillimetr
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142 Poster session, H29First analys
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144 Poster session, H31High-Resolut
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146 Poster session, H33Rotational s
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148 Poster session, H35New assignme
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150 Poster session, H37Hydrogen Sul
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152 Poster session, H39New Millimet
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154 Poster session, H41First analys
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156 Poster session, H43High-Resolut
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Invited LecturesISeptember 6, Thurs
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Invited Lectures, I2 161New Telesco
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164 Poster session, J1Synthesis, Ch
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166 Poster session, J3Radio Search
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168 Poster session, J5N 2 -, O 2 -
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170 Poster session, J7Quantum-class
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172 Poster session, J9On the ECS fo
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174 Poster session, J11Measurement
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176 Poster session, J13Review of th
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178 Poster session, J15Halogen bond
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180 Poster session, J17Multispectru
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182 Poster session, J19Potential en
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184 Poster session, J21The Study of
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186 Poster session, J23Pollutants m
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188 Poster session, J25Preparation
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190 Poster session, J27Databases of
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192 Poster session, J29Ozone FTS sp
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194 Poster session, J31Joint Ro-Vib
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196 Poster session, J33Water vapor
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198 Poster session, J35Line positio
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200 Poster session, J37Hyperfine St
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202 Poster session, J39Rotational a
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204 Poster session, J41Tissue Bondi
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Ioannes Marcus MarciKSeptember 6, T
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Invited LecturesLSeptember 7, Frida
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Invited Lectures, L2 211Collision-I
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214 Contributed Lectures, M1Flexibl
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216 Contributed Lectures, M3Continu
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218 Contributed Lectures, M5High-pr
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Contributed LecturesNSeptember 8, S
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Contributed Lectures, N2 223Two- di
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Contributed Lectures, N4 225Spectro
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Contributed Lectures, N6 227Spin-or
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Contributed Lectures, N8 229Quantum
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Contributed Lectures, N10 231Line m
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234 Author indexAAbdelghany A. —
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236 Author indexChoi B. — D33Ciur
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238 Author indexGGambi A. — D6Gä
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240 Author indexKhelkhal M. — D29
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242 Author indexMartin M.A. — D31
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244 Author indexPolyansky O. — D2
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246 Author indexSzajna W. — H29,
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248 Author indexZamotaeva V.A. —
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250 EmailsAbdelghany A.Abdelghany A
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252 EmailsGuarnieri A.ag@tf.uni-kie
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254 EmailsMichaut X.Xavier.Michaut@
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256 EmailsTyuterev Vl.G.vladimir.ti
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FT-IR spectrometerIFS 125HROutstand
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32nd International Symposium on Fre
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Some more information
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Addresses:Conference Site: National
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