Study of Vibronic and Born-Oppenheimer Couplings
نویسندگان
چکیده
منابع مشابه
Study of vibronic and born-oppenheimer couplings.
The purpose of this paper has been to develop a systematic approach for classifying and distinguishing the relative orders of approximation of various types of couplings like the vibronic (Herzberg-Teller) couplings and Born-Oppenheimer couplings, and for studying the importance of the anharmonicity in the quantitative calculation of the spectral intensity and electronic relaxation. It will be ...
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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...
متن کاملNorth - Holland BORN - OPPENHEIMER REVISITED
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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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 1974
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.71.9.3415