Probing gaseous molecular structure by molecular-frame photoelectron angular distributions.

Area of Science:

• Physical Chemistry
• Chemical Physics
• Molecular Spectroscopy

Background:

• Understanding molecular structure is crucial in chemistry and physics.
• Photoelectron angular distributions provide insights into molecular electronic structure and dynamics.
• Previous studies have explored molecular frame photoelectron spectroscopy for structural determination.

Purpose of the Study:

• To measure and analyze the carbon 1s photoelectron angular distributions of iodomethane.
• To investigate the energy-dependent behavior of these distributions relative to the molecular recoil frame.
• To explore the application of these measurements for three-dimensional molecular structure determination.

Main Methods:

• Experimental measurement of carbon 1s photoelectron angular distributions for iodomethane.
• Determination of the recoil frame using momentum correlation between I+ and CH3+ ions.
• Theoretical calculations using time-dependent density functional theory with B-spline methods.

Main Results:

• Measured photoelectron angular distributions at specific electron energies (3, 6.1, and 12 eV).
• Demonstrated that time-dependent density functional theory with B-spline methods reasonably reproduces the energy-dependent behavior.
• Established a correlation between photoelectron angular distributions and molecular structure.

Conclusions:

• Recoil-frame photoelectron angular distributions are sensitive to molecular structure.
• Theoretical methods can accurately predict these distributions.
• This technique holds promise for precise 3D molecular structure determination.