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200 10$aHighly Accurate Spectroscopic Parameters from Ab Initio Calculations $eThe Interstellar Molecules l-C3H+ and C4 /$fby Christopher J. Stein
205   $a1st ed. 2016.
210  1$aWiesbaden :$cSpringer Fachmedien Wiesbaden :$cImprint: Springer Spektrum,$d2016.
215   $a1 online resource (XIV, 63 p. 24 illus.) 
225 1 $aBestMasters,$x2625-3615
311   $a3-658-14829-2 
320   $aIncludes bibliographical references.
327   $aPrevious Experimental and Theoretical Results for l-C3H+ and C4 -- Theoretical Methods -- Results for l-C3H+ -- Results for C4 in its X3?g-Ground State.
330   $aIn this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both molecules are of interest to interstellar cloud chemistry and only scarce experimental information about their rovibrational properties is available. Christopher J. Stein recapitulates the basics of the computational methods applied and gives an in-depth description of the computer program developed for the rovibrational calculations. Contents Previous Experimental and Theoretical Results for l-C3H+ and C4 Theoretical Methods Results for l-C3H+ Results for C4 in its X3?g-Ground State Target Groups Lecturers and Students of Theoretical Chemistry, Spectroscopy and Astrochemistry The Author Christopher J. Stein is currently pursuing his PhD degree at the Theoretical Chemistry group of Prof. Dr. Markus Reiher at ETH Zurich. His research is focused on the development of new wave function methods and the automation of quantum-chemical multi-reference calculations.
410  0$aBestMasters,$x2625-3615
606   $aChemistry$xData processing
606   $aChemistry, Physical and theoretical
606   $aChemometrics
606   $aComputational Chemistry
606   $aPhysical Chemistry
606   $aMathematical Applications in Chemistry
615  0$aChemistry$xData processing.
615  0$aChemistry, Physical and theoretical.
615  0$aChemometrics.
615 14$aComputational Chemistry.
615 24$aPhysical Chemistry.
615 24$aMathematical Applications in Chemistry.
676   $a541.0285
700   $aStein$b Christopher J$4aut$4http://id.loc.gov/vocabulary/relators/aut$01063852
906   $aBOOK
912   $a9910254035203321
996   $aHighly Accurate Spectroscopic Parameters from Ab Initio Calculations$92535078
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