Adiabatic electron potential

The adiabatic electronic potential energy surfaces (a function of both nuclear geometry and electric field) are obtained by solving the following electronic eigenvalue equation... 

Equation (36) agrees with previous results, which have been derived in a more heuristic manner [30-32], The adiabatic electronic potential-energy surfaces (that is, the eigenvalues of H — TVU) are doubly degenerate (Kramers degeneracy). The adiabatic electronic wave functions carry nontrivial geometric phases which depend on the radius of the loop of integration [29-32]. 

Va being the matrix of the adiabatic electronic potentials (diagonal elements) and non-adiabatic couplings (off-diagonal elements) and Vd the matrix of the diabatic electronic potentials. The unitary matrix U is solution of the following equation ... 

Classical Trajectory Calculations.—Classical mechanics is often assumed to be a good approximation for the motion of nuclei on adiabatic electronic potential-energy surfaces The method of classical trajectory calculations as applied to chemical kinetics has been reviewed. It is now quite standard for ect... 

We reviewed the fundamental theory for including the geometric phase in quantum reactive scattering calculations based on a single adiabatic electronic potential energy surface. Two methods were discussed. In one... 

Nuclear Dynamics on Adiabatic Electronic Potential Energy Surfaces... 

Here r and R denote collectively the electronic and nuclear coordinates, respectively, Te is the kinetic-energy operator of the electrons, and V(r, R) represents the Coulombic interaction potential of all particles. The Born-Oppenheimer adiabatic electronic states depend parametrically on the nuclear coordinates R. The Vn(R) define the adiabatic electronic potential-energy surfaces. 

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