Quantum adiabatic theorem for chemical reactions and systems with time-dependent orthogonalization

DOI10.1143/PTP.126.577MaRDI QIDQ2890618zbMATH OpenWikidataFDO

Authors Andrew Das Arulsamy

Publication date 11 June 2012

Published in Progress of Theoretical Physics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1006.5919

Mathematics Subject Classification ID

Time-dependent Schrödinger equations and Dirac equations (35Q41) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55) Chemical kinetics in thermodynamics and heat transfer (80A30) Adiabatic invariants for problems in Hamiltonian and Lagrangian mechanics (70H11)

Abstract: A general quantum adiabatic theorem with and without the time-dependent orthogonalization is proven, which can be applied to understand the origin of activation energies in chemical reactions. Further proofs are also developed for the oscillating Schwinger Hamiltonian to establish the relationship between the internal (due to time-dependent eigenfunctions) and external (due to time-dependent Hamiltonian) time scales. We prove that this relationship needs to be taken as an independent quantum adiabatic approximation criterion. We give four examples, including logical expositions based on the spin-1/2 two-level system to address the gapped and gapless (due to energy level crossings) systems, as well as to understand how does this theorem allows one to study dynamical systems such as chemical reactions.

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Cited in

(3)

• Quenching evolution in a quantum-classical hybrid system
• Novel quantum description of time-dependent molecular interactions obeying a generalized non-central potential
• A quantum theory of chemical processes and reaction rates based on diabatic electronic functions coupled in an external field

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