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Chin. Phys. B, 2011, Vol. 20(3): 033102    DOI: 10.1088/1674-1056/20/3/033102

Conformation effects on the molecular orbitals of serine

Wang Ke-Dong(王克栋)a),Ma Peng-Fei(马鹏飞)a),and Shan Xu(单旭)b)
a Department of Physics, Key Laboratory of Photovoltaic Materials of Henan Province, Henan Normal University, Xinxiang 453007, China; b Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China
Abstract  This paper calculates the five most stable conformers of serine with Hartree–Fock theory, density functional theory (B3LYP), Møller–Plesset perturbation theory (MP4(SDQ)) and electron propagation theory with the 6-311++G(2d,2p) basis set. The calculated vertical ionization energies for the valence molecular orbitals of each conformer are in agreement with the experimental data, indicating that a range of molecular conformations would coexist in an equilibrium sample. Information of the five outer valence molecular orbitals for each conformer is explored in coordinate and momentum spaces using dual space analysis to investigate the conformational processes, which are generated from the global minimum conformer Ser1 by rotation of C2–C3 (Ser4), C1–C2 (Ser5) and C1–O2 (Ser2 and Ser3). Orbitals 28a, 27a and 26a are identified as the fingerprint orbitals for all the conformational processes.
Keywords:  serine conformers      vertical ionization energies      molecular orbital      momentum distribution  
Received:  10 April 2010      Revised:  11 August 2010      Accepted manuscript online: 
PACS: (Electronic structure and bonding characteristics)  
  33.15.Ry (Ionization potentials, electron affinities, molecular core binding energy)  
  31.15.xw (Valence bond calculations)  
Fund: Project supported by the Doctoral Research Fund of Henan Normal University, China (Grant No. 525449).

Cite this article: 

Wang Ke-Dong(王克栋), Ma Peng-Fei(马鹏飞), and Shan Xu(单旭) Conformation effects on the molecular orbitals of serine 2011 Chin. Phys. B 20 033102

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