Photodissociation and proton transfer dynamics in thymine cluster cations: A TOF mass spectrometry and ADMP simulation study

Md Alauddin; Seung Min Park

doi:10.1016/j.chemphys.2025.112994

Photodissociation and proton transfer dynamics in thymine cluster cations: A TOF mass spectrometry and ADMP simulation study

Md Alauddin
, Seung Min Park

Research output: Contribution to journal › Article › peer-review

Abstract

This research examines the photodissociation dynamics of thymine cluster cations (dimers to tetramers) under various laser wavelengths using TOF mass spectrometry and computational simulations. Protonated thymine (TH⁺) emerges as the primary fragment, driven by intradimer proton transfer (IPT) in the excited neutral or ionic states. Fragmentation pathways vary with cluster size and excitation energy, with larger clusters showing lower intensity in dissociation. Computational results confirm IPT as a stabilizing mechanism in dimers. Atom-centered Density Matrix Propagation (ADMP) simulations reveal that hydrogen bonds remain stable up to 400 fs, with IPT and structural fluctuations occurring within the first 200 fs, indicating rapid intracluster dynamics.

Original language	English
Article number	112994
Journal	Chemical Physics
Volume	603
DOIs	https://doi.org/10.1016/j.chemphys.2025.112994
Publication status	Published - 1 Apr 2026

Bibliographical note

Publisher Copyright:
© 2025 Elsevier B.V.

Keywords

ADMP simulations
Intradimer proton transfer (IPT)
Photodissociation
Thymine clusters
TOF mass spectra

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10.1016/j.chemphys.2025.112994

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title = "Photodissociation and proton transfer dynamics in thymine cluster cations: A TOF mass spectrometry and ADMP simulation study",

abstract = "This research examines the photodissociation dynamics of thymine cluster cations (dimers to tetramers) under various laser wavelengths using TOF mass spectrometry and computational simulations. Protonated thymine (TH+) emerges as the primary fragment, driven by intradimer proton transfer (IPT) in the excited neutral or ionic states. Fragmentation pathways vary with cluster size and excitation energy, with larger clusters showing lower intensity in dissociation. Computational results confirm IPT as a stabilizing mechanism in dimers. Atom-centered Density Matrix Propagation (ADMP) simulations reveal that hydrogen bonds remain stable up to 400 fs, with IPT and structural fluctuations occurring within the first 200 fs, indicating rapid intracluster dynamics.",

keywords = "ADMP simulations, Intradimer proton transfer (IPT), Photodissociation, Thymine clusters, TOF mass spectra",

author = "Md Alauddin and Park, \{Seung Min\}",

note = "Publisher Copyright: {\textcopyright} 2025 Elsevier B.V.",

year = "2026",

month = apr,

day = "1",

doi = "10.1016/j.chemphys.2025.112994",

language = "English",

volume = "603",

journal = "Chemical Physics",

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TY - JOUR

T1 - Photodissociation and proton transfer dynamics in thymine cluster cations

T2 - A TOF mass spectrometry and ADMP simulation study

AU - Alauddin, Md

AU - Park, Seung Min

PY - 2026/4/1

Y1 - 2026/4/1

N2 - This research examines the photodissociation dynamics of thymine cluster cations (dimers to tetramers) under various laser wavelengths using TOF mass spectrometry and computational simulations. Protonated thymine (TH+) emerges as the primary fragment, driven by intradimer proton transfer (IPT) in the excited neutral or ionic states. Fragmentation pathways vary with cluster size and excitation energy, with larger clusters showing lower intensity in dissociation. Computational results confirm IPT as a stabilizing mechanism in dimers. Atom-centered Density Matrix Propagation (ADMP) simulations reveal that hydrogen bonds remain stable up to 400 fs, with IPT and structural fluctuations occurring within the first 200 fs, indicating rapid intracluster dynamics.

AB - This research examines the photodissociation dynamics of thymine cluster cations (dimers to tetramers) under various laser wavelengths using TOF mass spectrometry and computational simulations. Protonated thymine (TH+) emerges as the primary fragment, driven by intradimer proton transfer (IPT) in the excited neutral or ionic states. Fragmentation pathways vary with cluster size and excitation energy, with larger clusters showing lower intensity in dissociation. Computational results confirm IPT as a stabilizing mechanism in dimers. Atom-centered Density Matrix Propagation (ADMP) simulations reveal that hydrogen bonds remain stable up to 400 fs, with IPT and structural fluctuations occurring within the first 200 fs, indicating rapid intracluster dynamics.

KW - ADMP simulations

KW - Intradimer proton transfer (IPT)

KW - Photodissociation

KW - Thymine clusters

KW - TOF mass spectra

UR - https://www.scopus.com/pages/publications/105024340217

U2 - 10.1016/j.chemphys.2025.112994

DO - 10.1016/j.chemphys.2025.112994

M3 - Article

AN - SCOPUS:105024340217

SN - 0301-0104

VL - 603

JO - Chemical Physics

JF - Chemical Physics

M1 - 112994

ER -

Photodissociation and proton transfer dynamics in thymine cluster cations: A TOF mass spectrometry and ADMP simulation study

Abstract

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