Développements asymptotiques dans l'approximation de Born-Oppenheimer
نویسندگان
چکیده
منابع مشابه
The Born-Oppenheimer Approximation
where R is the set of nuclear coordinates and r is the set of electronic coordinates. If spin-orbit effects are important, they can be added through a spin-orbit operator Ĥso. Unfortunately, the V̂eN(r,R) term prevents us from separating Ĥ into nuclear and electronic parts, which would allow us to write the molecular wavefunction as a product of nuclear and electronic terms, Ψ(r,R) = Ψ(r)χ(R). W...
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Electronically nonadiabatic or non-Born-Oppenheimer (non-BO) chemical processes (photodissociation, charge-transfer, etc.) involve a nonradiative change in the electronic state of the system. Molecular dynamics simulations typically treat nuclei as moving classically on a single adiabatic potential energy surface, and these techniques are not immediately generalizable to non-BO systems due to t...
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The Born-Oppenheimer approximation [1] can be used whenever the hamilto..ian of a fast system depends on the coordinates of a slow system . In some textbooks, the problem is solved by freezing the coordinates of the slow system and solving the hamiltonian of the fast system; then the energy of the fast system enters the effective hamiltonian for the slow system as a potential energy term. This ...
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Molecular Calculations with Explicitly Correlated Gaussians Sergiy Bubin,*,† Michele Pavanello,*,‡ Wei-Cheng Tung, Keeper L. Sharkey, and Ludwik Adamowicz* †Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, United States ‡Department of Chemistry, Rutgers University Newark, Newark, New Jersey 07102, United States Department of Chemistry and Biochemistry and ...
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We develop a Born-Oppenheimer-type formalism for the description of quantum thermal transport across hybrid nanoscale objects. Our formalism is suitable for treating heat transfer in the off-resonant regime, where, e.g., the relevant vibrational modes of the interlocated molecule are high relative to typical bath frequencies, and at low temperatures when tunneling effects dominate. A general ex...
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ژورنال
عنوان ژورنال: Journées équations aux dérivées partielles
سال: 1988
ISSN: 0752-0360
DOI: 10.5802/jedp.354