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Neutron Crystallography Data Collection and Processing for Modelling Hydrogen Atoms in Protein Structures

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Visualizing the Geometry of Hydrogen Dimers.

Arnab Khan¹, Till Jahnke¹, Stefan Zeller¹

¹Institut für Kernphysik, Goethe-Universität, Max-von-Laue-Strasse 1, 60438 Frankfurt, Germany.

The Journal of Physical Chemistry Letters

|March 10, 2020

Summary

Researchers imaged hydrogen dimers (H2)2, H2-D2, and (D2)2 using laser-induced Coulomb explosion. These dimers adopt various configurations, not a single fixed geometry, revealing insights into their intermolecular potential and binding energies.

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Area of Science:

Chemical Physics
Quantum Chemistry
Molecular Spectroscopy

Background:

The hydrogen dimer (H2-H2) is the simplest molecular dimer, presenting significant experimental and theoretical challenges.
Its multidimensional energy surface supports only a single, weakly bound quantum state, making its structural characterization difficult.

Purpose of the Study:

To experimentally image the structure of hydrogen dimers, including (H2)2, H2-D2, and (D2)2.
To investigate the geometric configurations and intermolecular potential of these simple molecular systems.

Main Methods:

Femtosecond laser-induced Coulomb explosion imaging was employed to directly visualize the hydrogen dimer structures.
Analysis of intermolecular distance distributions provided data for potential and binding energy calculations.

Main Results:

Direct experimental images revealed that hydrogen dimers exist as a mixture of configurations, rather than a single defined geometry.
Measured intermolecular distances allowed for the deduction of the isotropic intermolecular potential.
The binding energies of the hydrogen dimers were determined from the experimental data.

Conclusions:

Hydrogen dimers exhibit structural flexibility, adopting a range of configurations.
Femtosecond laser-induced Coulomb explosion imaging is a powerful technique for studying weakly bound molecular systems.
The study provides crucial data for understanding intermolecular forces in simple molecular systems.