Anharmonic vibrational spectroscopy of polycyclic aromatic hydrocarbons (PAHs).

ABSTRACT: While powerful techniques exist to accurately account for anharmonicity in vibrational molecular spectroscopy, they are computationally very expensive and cannot be routinely employed for large species and/or at non-zero vibrational temperatures. Motivated by the study of Polycyclic Aromatic Hydrocarbon (PAH) emission in space, we developed a new code, which takes into account all modes and can describe all infrared transitions including bands becoming active due to resonances as well as overtone, combination, and difference bands. In this article, we describe the methodology that was implemented and discuss how the main difficulties were overcome, so as to keep the problem tractable. Benchmarking with high-level calculations was performed on a small molecule. We carried out specific conve

SUBMITTER: Mulas G 

PROVIDER: S-EPMC6214506 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature