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Molecular Oxygen Trimer: Multiplet Structures and Stability.

L Beatriz Castro-Gómez1, José Campos-Martínez2, Marta I Hernández2

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Summary
This summary is machine-generated.

This study details the molecular oxygen trimer, revealing floppy structures and near-degenerate states. Zero-point energy significantly impacts stability, influencing cluster configurations.

Keywords:
Diffusion Monte CarloSpin couplingab initio potentialsmultiplet statesvan der Waals clusters

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Area of Science:

  • Theoretical Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • The molecular oxygen trimer (O2)3 is an exotic cluster with complex electronic and structural properties.
  • Understanding its potential energy surfaces is crucial for predicting its behavior and interactions.

Purpose of the Study:

  • To conduct a detailed theoretical investigation of the molecular oxygen trimer.
  • To calculate potential energy surfaces for seven multiplet states.
  • To analyze the stability and structural characteristics of the O2 trimer.

Main Methods:

  • Employed a pair approximation with accurate dimer ab initio potentials.
  • Utilized matrix representation of the potential in an uncoupled spin representation.
  • Performed diffusion Monte Carlo (DMC) studies for the lowest state in each multiplicity.

Main Results:

  • Calculated potential energy surfaces for seven multiplet states of the O2 trimer.
  • Identified nearly degenerate and low-lying isomers for most multiplicities.
  • Found that zero-point energy is a significant factor in determining relative stabilities.
  • DMC studies confirmed floppy structures for most cluster configurations.

Conclusions:

  • The O2 trimer exhibits complex stability influenced by zero-point energy.
  • The cluster structures are predominantly floppy, indicating significant structural flexibility.
  • Theoretical calculations provide insights into the quantum mechanical nature of small molecular clusters.