Protonic Configuration of CH3OH within a Diatomic-Like Molecular Picture

Conference paper
Part of the Springer Proceedings in Physics book series (SPPHY, volume 125)

Abstract

The electro-protonic ground state wave function of \({\mathrm{CH}}_{3}\)OH is calculated by imaginary time propagation of multi-configuration wave functions for a system composed of two kinds of Fermi particles. The orbital functions for both electrons and protons are described in a laboratory fixed cylindrical coordinate system in which C and O atoms are fixed on the z-axis. The cylindrical symmetry of the electro-protonic system with respect to the z-axis allows us to treat a \({\mathrm{CH}}_{3}\)OH molecule as a quasi-diatomic molecule. The probability density distribution of the four protons agrees with the optimized spatial configuration of the protons obtained by the standard electronic structure calculation based on the Born–Oppenheimer approximation, i.e., the C atom is surrounded by three protons and the O atom by one proton, forming functional groups.

Keywords

Heavy Nucleus Cylindrical Coordinate System Electronic Structure Calculation Slater Determinant Orbital Function 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

This research was supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan; the Grant-in-Aid for Specially Promoted Research on Ultrafast Hydrogen Migration (No.19002006), and the Global COE Program “Chemistry Innovation through Cooperation of Science and Engineering” of the University of Tokyo.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1.Department of Chemistry, School of ScienceThe University of TokyoTokyoJapan

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