Revealing the Ultrafast Energy Transfer Pathways in Energetic Materials: Time-Dependent and Quantum State-Resolved.

ABSTRACT: Intramolecular vibrational energy transfer is gaining tremendous attention as a regulator of condensed-phase behavior and reactions. In polyatomic molecules, this transfer is an ultrafast process involving multiple modes with numerous quantum states. The inherent complexity and rapid evolution of these processes pose significant challenges to experimental observation, and the high computational costs make full quantum mechanical calculations impractical with current technology. In the intramolecular energy transfer process, whether the doorway modes are intermediaries for transferring energy from lattice phonons to high-frequency intramolecular vibrational modes has been a controversial issue. However, the broad range of doorway modes complicates the experimental identification of a specif

SUBMITTER: Liu J 

PROVIDER: S-EPMC11600156 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature