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An Ab Initio Direct Dynamics Simulation of Protonated Glycine Surface-induced Dissociation by Kyoyeon Park; Kihyung Song; William L. Hase is a Chemistry article available to read on EtoBox.

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A QM + MM direct dynamics simulation, using MP2/6-31G\* theory as a model for the intramolecular potential of protonated glycine (gly-H + ), is used to study gly-H + + diamond {1 1 1} SID. The simulations are performed for collisions normal (θ i = 0 • ) and oblique (θ i = 45 • ) to the surface and at a collision energy of 70 eV (1614 kcal/mol). The gly-H + energy-transfer dynamics, observed in this study, are in accord with previous studies in which AMBER and AM1 were used for the ion's intramolecular potential [S.O. Meroueh, Y. Wang, W.L. Hase, J. Phys. Chem. A 106 (2002) 9983]. A particularly important finding is that a significant fraction of the gly-H + ions fragment by a shattering mechanism as they collide with the surface. This result supports earlier studies in which shattering fragmentation was also observed for both gly-H + and gly 2 -H + , in QM + MM direct dynamics simulations in which the AM1 semiempirical QM model was used for the ion's intramolecular potential, instead of the MP2/6-31G\* model. Using MP2/6-31G\* the predominant shattering fragmentation channels, in decreasing order of importance, are NH 3 + CH 2 COOH + , NH 3 + CO + CH 2 OH + , H 2 + NH 2 CHCOOH + ,

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Author

Kyoyeon Park; Kihyung Song; William L. Hase

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 1387-3806)

Published

2007

Language

EN

Field

Chemistry (Physical Sciences)