The center-of-mass velocity autocorrelation function (inset) and the corresponding power spectrum of methanol at .
The velocity autocorrelation spectrum of methanol divided into components relating to the molecular principal axes. Solid line: axis; dashed line: axis; and dotted line: axis.
Hydrogen-bonding correlation function (inset) and spectrum of methanol at calculated using Eq. (2). The correlations in the spectrum are separated into parts that describe hydrogen-bonding associations defined by a hydrogen-bonding reference frame shown in the top portion of the figure and described in greater detail in Sec. III B. Dotted line: axis; solid line: axis; and dashed line: axis.
region of the computed IR-absorption spectrum of methanol at using Eq. (1).
Computed IR-absorption spectrum of methanol in the intermolecular region. In the inset the spectral region is also shown.
The region of the computed IR-absorption-spectrum separated into contributions relating to the molecular principal axes. The dashed-dot-dotted line indicates the axis, dashed line the axis, and the solid line the axis.
(a) The region of the computed IR-absorption spectrum of methanol at (solid line with open circles). (b) Experimental IR-absorption spectrum of methanol at (solid line with filled circles) at a resolution.
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