Rovibrational structures in floppy triatomics: distributed gaussian functions treatment for the Ne2H- system

Area of Science:

• Physical Chemistry
• Quantum Chemistry
• Atomic and Molecular Physics

Background:

• Understanding the behavior of weakly bound molecular complexes is crucial in physical chemistry.
• The Ne2H- anion presents a unique system for studying floppy triatomic dynamics due to its electronic structure.

Purpose of the Study:

• To compute the full sequence of bound states for the Ne2H- complex in its ground electronic state.
• To determine the rotational constants for the nonclassical ground state vibrational configuration.
• To elucidate the nanoscopic internal dynamics of this weakly bound quantum aggregate.

Main Methods:

• Employed a variational approach using symmetry-adapted, distributed Gaussian functions.
• Utilized accurate atom-atom potential energy data for calculations.
• Performed numerical convergence tests and comparisons with diatomic fragments (Ne2, NeH-) and Ne3.

Main Results:

• Successfully computed bound states for the rotationless Ne2H- system.
• Derived rotational constants for the ground state vibrational configuration.
• Provided detailed insights into the internal dynamics of the Ne2H- complex.

Conclusions:

• The variational method is effective for studying floppy triatomic systems like Ne2H-.
• The computed results offer valuable information on the quantum dynamics of weakly bound aggregates.
• Further research can build upon these findings for related molecular systems.