Wavepacket propagation quantum-mechanical calculations

Recent advances in first-principles molecular dynamics (MD) calculations, which follow the Newtonian dynamics of classically treated nuclei, have made electronic-structure calculations applicable to the study of large systems where previously only classical simulations were possible. Examples of quantum-mechanical (QM) simulation methods are Born-Oppenheimer molecular dynamics (BOMD), Car-Parrinello molecular dynamics (CPMD), tight-binding molecular dynamics (TBMD), atom-centered density matrix propagation molecular dynamics (ADMPMD), and wavepacket ab idtb molecular dynamics (WPAIMD). 

A quite different approach to using gas phase dynamics in solution reactions is due to Charutz and Levine. They recast the classical Hamiltonian into an interaction picture that has been used, for example, in the propagation of quantum wavepackets. The picture that Charutz and Levine develop is that just as there are constants of the motion in quantum scattering theory that characterize the reactant and product states, similar constants can be calculated for the classical mechanics of reaction dynamics in solution. While the theoretical treatment is too complicated to present fully here, Charutz and Levine applied this picture to the model Cl -I- CI2 reaction in rare gas solution. They show that momentum of the atom—diatom relative motion is one of the con-... 

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