Curvilinear coordinate formulation for vibration–rotation–large amplitude internal motion interactions. II. Application to the water molecule
作者： Yuhua Guan , C. Richard Quade
DOI: 10.1063/1.452777
关键词: Harmonic oscillator 、 Bending 、 Rotation around a fixed axis 、 Vibration 、 Classical mechanics 、 Curvilinear coordinates 、 Rotation (mathematics) 、 Fourier transform 、 Amplitude 、 Chemistry
摘要: The vibration–rotation–large amplitude internal motion (LAM) interaction theory developed in the previous paper, hereby referred to as I, is now applied calculate vibration–rotation energy levels of water molecule treating bending mode LAM. Fourier sine functions are used basis for mode, harmonic oscillator two stretching modes, and Wang rotational motion. Using Hoy–Mills–Strey (HMS) Hoy–Bunker (HB) force constants molecular geometry, vibration–rotation–LAM have been calculated from nτ=0 2 J=0 10 motion, well first excited states modes. A revised set constants, Guan–Quade (GQ) determined which fit vibrational data substantially better some cases all respects at least HB constants. In case...
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