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Acta Physico-Chimica Sinica  2007, Vol. 23 Issue (03): 379-383    DOI: 10.3866/PKU.WHXB20070318
Article     
Multiphoton Ionization Mass Spectrum of Methanol Clusters and Ab Initio Calculations
ZHANG Shu-Dong;ZHU Xiang-Jun;WANG Yan;KONG Xiang-He
(College of Physics and Engineering, Qufu Normal University, Qufu 273165, Shandong Province, P. R. China)
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Abstract  Multiphoton ionization mass spectrum of methanol clusters was studied by using pulsed 355 nm laser to ionize supersonic molecular beam. Besides some fragment ions of methanol, protonated methanol cluster ions (CH3OH)nH+ (n=1-16) were observed and the cluster′s intensity distribution was not affected by laser delay time relative to pulsed molecular beam, which implied that the ions′ species and intensity were determined only by cluster′s inherent geometric stability. Possible stable geometry structures of (CH3OH)n and (CH3OH)nH+(n=1-4) were obtained by using ab initio calculation at B3LYP/6-31G(d) basis level. Comparing cluster′s infrared vibrational spectrum with related atomic motion image, it was found that the main contribution to the strongest IR mode came from the H stretch vibration of the hydrogen bond. Proton transfer reaction occurred within clusters after ionization possibly corresponded with the excitation of vibrational mode which is related to hydrogen bond.


Key wordsProtonated methanol cluster      Multiphoton ionization      Ab initio calculation      Proton transfer reaction     
Received: 28 September 2006      Published: 07 March 2007
Corresponding Authors: ZHANG Shu-Dong     E-mail: zhangsd2@126.com
Cite this article:

ZHANG Shu-Dong;ZHU Xiang-Jun;WANG Yan;KONG Xiang-He. Multiphoton Ionization Mass Spectrum of Methanol Clusters and Ab Initio Calculations. Acta Physico-Chimica Sinica, 2007, 23(03): 379-383.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20070318     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2007/V23/I03/379

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