Dynamics Simulations using ADMP and QWAIMD

CLUSTER DYNAMICS SIMULATIONS USING ADMP AND QWAIMD 

Vibrational analysis inclusive of anharmonic, nuclear dynamical and temperature effects is vital towards the understanding of chemistry. While much of vibrational analysis in quantum chemistry is still conducted within the harmonic approximation, it has been shown that for medium sized clusters dynamical effects can dominate the observed spectroscopic behavior [26,27,54,62,150,158]. 

Similar thermal effects have also been noted in hydroxide water clusters [54]. While proton transfer is widely accepted to follow the Grotthuss mechanism 

To consider if these simulations have an experimental connection, we consider here two different kinds of experiments that are presently being employed by 

FIGURE 16.3 Fourier transform of dipole auto-correlation (FT-DAC) with quantum nuclear corrections. The lower temperature spectrum shows critical features (see text) which get averaged out due to dynamics at higher temperature. See Ref. [54] for details. 

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Cluster Dynamics Simulations using ADMP and QWAIMD 342... 

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