VibrationalModeAnimation - Maple Help

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QuantumChemistry

 VibrationalModeAnimation
 animate a vibrational mode

 Calling Sequence VubrationalModeAnimation(molecule, emodes, vmodes, mode)

Parameters

 molecule - list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates emodes - Vector; wavenumbers of the vibrational modes in reciprocal centimeters vmodes - Matrix; n-th column of the Matrix is the n-th vibrational mode n - integer; integer n that specifies the n-th vibrational mode to animate

Description

 • VibrationalModeAnimate animates the n-th vibrational mode within the normal-mode approximation.
 • Upon input VibrationalModeAnimate requires the outputs emode and vmode from VibrationalMode.
 • The output is a Maple animation showing the vibrational motion of the molecule for its n-th normal mode.

Examples

 > $\mathrm{with}\left(\mathrm{QuantumChemistry}\right):$
 >
 ${\mathrm{molecule}}{≔}\left[\left[{"H"}{,}{0}{,}{0}{,}{0}\right]{,}\left[{"F"}{,}{0}{,}{0}{,}{0.95000000}\right]\right]$ (1)
 >
 ${\mathrm{emodes}}{,}{\mathrm{vmodes}}{≔}\left[\begin{array}{c}{4530.32734322}\end{array}\right]{,}\left[\begin{array}{c}{1.19440789}{}{{10}}^{{-7}}\\ {-1.42987018}{}{{10}}^{{-7}}\\ {-0.97448392}\\ {-1.98668842}{}{{10}}^{{-8}}\\ {-2.14364226}{}{{10}}^{{-8}}\\ {0.22445734}\end{array}\right]$ (2)
 > $\mathrm{VibrationalModeAnimation}\left(\mathrm{molecule},\mathrm{emodes},\mathrm{vmodes},1\right);$
 >