Semiclassical Bohmian Dynamics
نویسندگان
چکیده
Quantum mechanics lies at the heart of chemistry. It is impossible to understand the structure of the Periodic Table, chemical bonding patterns, free energies of chemical reactions, reaction rates and branching ratios, and other chemical phenomena without a quantum-mechanical (QM) description. In particular, the dynamics of molecular systems often involve QM effects such as zero-point energy, tunneling, and nonadiabatic transitions. QM effects are essential for accurate description and understanding of reactions in complex chemical environments. For example, the zero-point energy stored in the vibrational modes of chemical reactants, products, and transition state species modifies reaction energy barriers. Reaction rates and branching ratios can be affected greatly by such changes. QM tunneling can be critical in proton transfer reactions. However, the conventional methods of solving the time-dependent Schrödinger equation1 scale exponentially with the system size. In addition, the relevant dynamics occur on a long time-scale.2 Therefore, it is extremely difficult to model QM tunneling in condensed phase chemical systems.3–6 Nonadiabatic dynamics involving transitions between different electronic or vibrational energy levels
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