Paul L Houston

Mode-Selective Dual-Level Vibrational Perturbation Theory Assisted by Machine Learning for Rotational and Vibrational Spectra of Benzoic Acid and Aspirin.

The rigid-rotor/harmonic-oscillator model is often insufficient for unbiased comparison with high-resolution microwave data and infrared measurements of medium-sized molecules, but direct high-level anharmonic force fields are rarely affordable for targets with many tens of normal modes. Here, we examine a pragmatic qu...