Born-Oppenheimer potential for HeH+
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...
متن کاملOn the Time-dependent Born-oppenheimer Approximation with Smooth Potential
We give a general reduction scheme for the study of the quantum propagator of molecular Schrr odinger operators with smooth potentials. This reduction is made up to innnitely (resp. exponentially) small error terms with respect to the inverse square root of the mass of the nuclei, depending on the C 1 (resp. analytic) smoothness of the interactions. Then we apply this result to the case when an...
متن کاملNon-Born-Oppenheimer molecular dynamics.
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 ...
متن کاملBorn-Oppenheimer and non-Born-Oppenheimer, atomic and molecular calculations with explicitly correlated Gaussians.
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 ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review A
سال: 2012
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.85.042511