Full-dimensional quantum mechanics calculations for the spectroscopic characterization of the isomerization transition states of HOCO/DOCO systems

Phys. Chem. Chem. Phys., 2018, Accepted Manuscript DOI: 10.1039/C7CP07673H, PaperDan Dan Ma, Haisheng Ren, Jianyi Ma Full-dimensional quantum mechanics calculations were performed to determine the vibrational energy levels of HOCO and DOCO based on an accurate potential energy surface. Almost all of the vibrational energy levels... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - January 19, 2018 Category: Chemistry Authors: Dan Dan Ma Source Type: research