Vibrational energy levels of the S0 and S1 states of formaldehyde using an accurate ab initio based global diabatic potential energy matrix

Low-lying vibrational energy levels of both the ground (S-0) and first excited singlet (S-1) states of formaldehyde have been determined using an exact kinetic energy operator and adiabatic potential energy surfaces derived from a recently developed full-dimensional global diabatic potential energy matrix (DPEM) based on a neural network representation of high level ab initio data. The agreement with available experimental band origins provides strong evidence in support of the accuracy of the DPEM, which can be used in the future for understanding the internal conversion of H2CO(S-1) and the subsequent roaming dynamics on its S-0 state.

Automated summary

The low-lying vibrational energy levels of both the ground and first excited singlet states of formaldehyde have been accurately determined using advanced methods. The agreement with experimental data provides strong evidence for the accuracy of the method, which will aid in understanding the internal conversion of H2CO(S-1) and subsequent dynamics on its S-0 state in the future.