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Multidimensional steric effect for the XeF* (B, C) formation in the oriented Xe* ((3)P(2), M(J) = 2) + oriented NF(3)

¹Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan. ohyama@chem.sci.osaka-u.ac.jp

Physical Chemistry Chemical Physics : PCCP

|October 23, 2010

Summary

Steric effects influence Xenon difluoride (XeF*) formation in Xenon (Xe*) and Nitrogen trifluoride (NF(3)) reactions. Reactivity varies with molecular and atomic orientation, suggesting a collision-induced harpoon mechanism.

Area of Science:

Chemical Physics
Molecular Dynamics
Reaction Stereochemistry

Background:

Investigating steric effects in chemical reactions provides insight into reaction mechanisms.
Understanding the role of molecular and atomic orientation is crucial for controlling reaction outcomes.
Previous studies have explored steric effects in atom-molecule collisions, but detailed analysis of specific reaction channels is ongoing.

Purpose of the Study:

To investigate the steric effects in the formation of Xenon difluoride (XeF*) during the reaction of oriented Xenon (Xe*) with oriented Nitrogen trifluoride (NF(3)).
To determine the molecular steric opacity function as a function of atomic orbital alignment.
To elucidate the reaction mechanism, specifically proposing a collision-induced harpoon mechanism.

Main Methods:

Experimental observation of steric effects in the Xe* ((3)P(2), M(J) = 2) + NF(3) reaction.
Measurement of XeF* (B, C) formations as a function of mutual orientation between molecular and atomic orientations.
Determination of the molecular steric opacity function based on atomic orbital alignment (L(Z)') in the collision frame.

Main Results:

Larger reactivity was observed on the side of NF(3) compared to the molecular axis direction for XeF* (B, C) channels.
A correlation was found between the molecular steric opacity function and the molecular geometry of NF(3).
Distinct L(Z)' selectivity was observed for XeF* (B) and XeF* (C) channels, with specific alignments favoring one over the other.

Conclusions:

The study demonstrates significant steric effects in the Xe* + NF(3) reaction, influencing XeF* formation.
The observed steric effects are linked to the molecular geometry of NF(3).
A collision-induced harpoon mechanism is proposed to explain the formation of XeF* (B, C) in this reaction.

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