Anharmonic Vibrational States of Double-Well Potentials in the Solid State from DFT Calculations.

• Tác giả: Alessandro Erba, Jefferson Maul, Davide Mitoli, Maria Petrov, Michael T Ruggiero, William B Stoll
• Ngôn ngữ: eng
• Thông tin xuất bản: United States : Journal of chemical theory and computation , 2025
• Bộ sưu tập: NCBI
• ID: 684990

Tóm tắt

We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving the nuclear Schrödinger equation associated with a one-mode potential of the type