Quantum Dynamics Study of Resonance States of Vinylidene Using Normal Mode Hamiltonian

摘要

Quantum dynamics calculations of resonance states of vinylidene and vinylidene-d_2 are performed. The theoretical scheme is a combination of several methods: normal mode coordinates are chosen to describe the nuclear motion of vinylidene, with the parity and permutation symmetry fully exploited; phase space optimization in combination with physical considerations is used to generate an efficient discrete variable representation; the reaction coordinate is defined by us and a kind of optimal complex absorbing potential is used; the preconditioned inexact spectral transform method combined with an efficient preconditioner is employed to compute eigenstates within a desired spectral window.