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Multiphoton ionization and ab initio calculation of the hydrogen‐bonded clusters (C 5 H 5 N) n (NH 3 ) m
Author(s) -
Hu Yongjun,
Lu Richang,
Cai Yong,
Wang Xiuyan
Publication year - 2001
Publication title -
journal of mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 1076-5174
DOI - 10.1002/jms.127
Subject(s) - chemistry , ionization , ion , hypervalent molecule , photoionization , mass spectrometry , cluster (spacecraft) , protonation , atomic physics , mass spectrum , ab initio , analytical chemistry (journal) , physics , organic chemistry , chromatography , reagent , computer science , programming language
Multiphoton ionization of pyridine–ammonia binary clusters was studied using a time‐of‐flight mass spectrometer at 532 nm laser wavelength. The experimental results showed that the main products of the cluster ionization were the protonated cluster ions [(Py) n (NH 3 ) m H] + . The proton transfer in the multiphoton ionization process is discussed. The hypervalent cluster ions [(Py)(NH 3 ) n H 2 ] + ( n = 1–4) were observed in the experiment and their formation mechanism, the geometric structures and the binding energies are discussed. The results of the theoretical calculation were in agreement with the experimental observations that the binary cluster ions [(Py) 3 NH 4 ] + and [(Py) 4 NH 4 ] + were the ‘magic number’ ions. Copyright © 2001 John Wiley & Sons, Ltd.