Quantum-Mechanical Description of Rigidly or Adiabatically Constrained Molecular Systems

Photoinduced nonadiabatic dynamics of ethene: Six-dimensional wave packet propagations using two different approximations of the kinetic energy operator

“…In Refs. [21,22], the rigorous derivation of rigidly and adiabatically constrained kinetic energy operators was presented in a full ab initio and general context (see also Refs. [23,24]).…”

Basics of the time‐dependent wave‐packet propagation for photodissociations of polyatomic systems

“…[18,19] After the selection of appropriate coordinates, the KEO for the coordinate system has to be determined. When the selected coordinates correspond to a kind of Jacobian coordinates, then there are several KEOs that can be applied, [20][21][22][23][24] and the reduced masses of the KEOs can be derived by applying systematic procedures. [23] Implementing the action of the KEO on a nuclear wave-packet is also relatively simple in these cases.…”

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3

“…͑2͒. Another important advantage of using TNUM is that the same formulation of the kinetic energy operator is valid for reduced dimensionality models if the G͑q͒ matrix is replaced by the corresponding reduced dimensionality G red ͑q͒, which is calculated using a procedure 37 equivalent to the one originally proposed by Wilson et al 39 The coordinates not included in the reduced dimensionality model can be frozen or considered as a function of the active coordinates, 36,37,[40][41][42][43] which was done here. The reduced dimensionality kinetic operator calculated in this manner is exact.…”