Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory

• DOI: 10.1039/c8cp04190c
• Publication Date: 2018-09-07T16:04:39Z
• Authors: Laura Zanetti-Polzi; Sara Del Galdo; Isabella Daidone; Marco D'Abramo; Vincenzo Barone; Massimiliano Aschi; Andrea Amadei
• Keywords: Absorption Spectra; Physics and Astronomy (all); Physical and Theoretical Chemistry; Molecular Dynamics Simulations; Quantum Theory; perturbed matrix method; physics and astronomy (all); physical and theoretical chemistry; electric fields; thermodynamics; 541; Infrared spectroscopy; 01 natural sciences; Settore CHIM/02 - CHIMICA FISICA; 0104 chemical sciences

Higher levels of theory of the perturbed matrix method are derived and their performances are tested.