Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)n (n = 1-3) clusters in the gas phase: On-the-fly dynamics simulation

• Main Authors: Daengngern R., Kungwan N., Wolschann P., Aquino A.J.A., Lischka H., Barbatti M.
• Format: Article
• Language: English
• Published: 2014
• Online Access: http://www.scopus.com/inward/record.url?eid=2-s2.0-83455201781&partnerID=40&md5=856b4fb0171380573313402a8906a7e4; http://cmuir.cmu.ac.th/handle/6653943832/7257
• Institution: Chiang Mai University

Ultrafast excited-state intermolecular proton transfer (PT) reactions in 7-azaindole(methanol)n (n = 1-3) [7AI(MeOH)n=1-3] complexes were performed using dynamics simulations. These complexes were first optimized at the RI-ADC(2)/SVP-SV(P) level in the gas phase. The ground-state structures with the...