期刊
CHINESE PHYSICS LETTERS
卷 35, 期 9, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0256-307X/35/9/098201
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The excited-state double-proton transfer (ESDPT) mechanism of 2-amino-3-methoxypyridine and acetic acid complex is studied by the density functional theory (DFT) and time-dependent DFT with CAM-B3LYP functional. The complex is connected through two different types of inter-molecular hydrogen bonds. After photo-excitation, both hydrogen bonds get strengthened, which can facilitate the ESDPT reaction. The scanned potential energy curve along the proton transfer coordinate indicates that the ESDPT reaction proceeds in a stepwise pattern.
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