Infrared spectrum and predissociation dynamics of H[sub 2]O[sup +]–Ar
作者： O. Dopfer , V. Engel
DOI: 10.1063/1.1825998
关键词: Potential energy surface 、 Wave function 、 Chemistry 、 Atomic physics 、 Nanosecond 、 Molecular physics 、 Ab initio quantum chemistry methods 、 Degrees of freedom (physics and chemistry) 、 Infrared 、 Ab initio 、 Infrared spectroscopy 、 Physical and Theoretical Chemistry 、 General Physics and Astronomy
摘要: The infrared (IR) spectrum and vibrational predissociation of the proton-bound H2O+–Ar ionic complex are investigated within an ab initio quantum dynamical study. For this purpose, a two-dimensional potential energy surface (2D PES) is determined as function HO–H OH–Ar coordinates. This PES then employed in wave-packet calculation to determine spectral properties system calculate IR absorption spectrum. levels relative intensities agree well with experimental reported earlier. On other hand, lifetimes nanosecond regime derived from 2D disagreement observations, indicating importance neglected degrees freedom for correct description dynamics complex.
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