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Potential Energy Function and Vibrational Energy Levels for the Ground State X～3∑g～- and the Excited State b～1∑g～+ of O2 Molecule

Author: HuQingZhuo
Tutor: HeXiaoXiong
School: Hefei University of Technology
Course: Curriculum and Pedagogy
Keywords: Potential function O2 molecule Ground state Excited state PG function Murrell-Sorbie function Spectrum Data
CLC: O561
Type: Master's thesis
Year: 2007
Downloads: 178
Quote: 0
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Abstract


In this paper, we have studied the molecular structure and potential energyfunction and the vibrational energy level for the ground state X3 sum from g=- and the excitedstate b1 sum from g=+ of O2 molecule.Firstly, We have derived the reasonable dissociation limits for the O2 molecularbased on the general principle of Atomic and Molecular Reaction and the grouptheoretical derivation of molecular electronic states.Secondly, The equilibrium geometries and harmonic frequencies of the excitedstate b1 sum from g=+ of O2 molecule have been calculated by using the methods ofQCISD（T）、CISD、CID and HF based on set 6-311+G*, Comparing theabove-mentioned four methods,the conclusion is gained that the QCISD（T） is themost suitable method;The whole potential curve for the state is further scanned byusing QCISD（T）/6-311+G* method, PG function is fitted by least-squares, thengained the potential function of O2 molecule;Comparing the scanned curve,the fittingcurve and the experimental curve,which are in good agreement, Then we get theparts of the vibrated energy level of the excited state b1 sum from g=+ of O2 molecule by usingthe Spectrum Data, comparing the vibrated energy level with the experimentallevel,which are in good agreement.Lastly, The equilibrium geometries and harmonic frequencies of the ground stateX3 sum from g=- of O2 molecule have been calculated by using the methods of QCISD（T）based on sets of 6-311++G**、6-311+G* and 6-311G*, the QCISD（T）/6-311++G** isthe most suitable method, The whole potential curve for this state is further scannedby using this method,we gained the Spectrum Data by using the least-squares.Comparing the scanned curve,the fitting curve and the experimental curve,which arein good agreement, Then using the Spectrum Data we get the parts of the vibratedenergy level of the ground state X3 sum from g=- of O2 molecule,comparing the vibratedenergy level with the experimental level,finding that they are in good agreement.

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CLC: > Mathematical sciences and chemical > Physics > Molecular physics, atomic physics > Molecular Physics
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