Classical nuclear motion coupled to electronic non-adiabatic transitions
نویسندگان
چکیده
منابع مشابه
Electronic non-adiabatic states
A novel treatment of non-adiabatic couplings is proposed. The derivation starts from the long-known, but not well-known, fact that the wave function of the complete system of elctrons and nuclei can be written, without approximation, as a Born-Oppenheimer-type product of a nuclear wavefunction, X(R), and an electronic one, ΦR(r), which depends parametrically on the nuclear configuration R. From...
متن کاملNon Adiabatic Effects and Radiationless Transitions
Ab-initio methods for computing stationary molecular states and radiationless transition probabilities between nonstationary states are discussed. The expansion methods, the molecular Hamiltonians, the adiabatic and dia-batic representations, and the symmetry properties are briefly discussed. As an example, nonadiabatic effects in the V-N spectrum of C2H4 and corresponding V-R, · radiationless ...
متن کاملNon-adiabatic transitions in multi-level systems
In a quantum system with a smoothly and slowly varying Hamiltonian, which approaches a constant operator at times t → ±∞, the transition probabilities between adiabatic states are exponentially small. They are characterized by an exponent that depends on a phase integral along a path around a set of branch points connecting the energy level surfaces in complex time. Only certain sequences of br...
متن کاملNuclear Wobbling Motion and Electromagnetic Transitions
The nuclear wobbling motion is studied from a microscopic viewpoint. It is shown that the expressions not only of the excitation energy but also of the electromagnetic transition rate in the microscopic RPA framework can be cast into the corresponding forms of the macroscopic rotor model. Criteria to identify the rotational band associated with the wobbling motion are given, based on which exam...
متن کاملClassical nuclear motion in quantum transport.
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results provide the first example of current-induced molecular desorption as obtained from a full time-dependent approach and suggest the use of ac biases as a way to t...
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: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4902225