Browsing Department of Chemistry Faculty Publications by Subject "Quantum Mechanical Calculations"
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Full-Dimensional Calculations of Rovibrational Levels of Five-Atom Molecules Using Two Different Strategies: Applications to CH4, CHD3, CH3D and CH3F (2018)Quantum mechanical calculations of ro-vibrational energies of CH4, CHD3, CH3D, and CH3F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, conﬁrming the ...