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A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
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Fine-structure resolved rovibrational transitions for SO + H2 collisions.

Teri J Price1, Robert C Forrey1, Benhui Yang2

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|January 27, 2021
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Calculations for sulfur monoxide (SO) + H₂ collisions provide the first reliable estimates of fine-structure resolved rovibrational transitions using a full six-dimensional potential energy surface. These results are crucial for astrophysical models.

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Area of Science:

  • Chemical Physics
  • Quantum Chemistry
  • Astrophysics

Background:

  • Sulfur monoxide (SO) plays a role in interstellar chemistry.
  • Accurate collisional data is needed for modeling SO in astrophysical environments.

Purpose of the Study:

  • To compute cross sections and rate coefficients for SO + H₂ collisions.
  • To provide the first fine-structure resolved rovibrational transition data based on a full 6D potential energy surface (PES).

Main Methods:

  • Utilized a full six-dimensional potential energy surface (PES) for SO + H₂.
  • Employed the coupled states (CS) approximation to calculate fine-structure resolved cross sections.
  • Benchmarked CS calculations against close-coupling (CC) results for validation.

Main Results:

  • Satisfactory agreement between CS and CC calculations for rovibrational transitions (Δv = 0 and Δv = 1).
  • Reported rate coefficients for para- and ortho-H₂ colliders across a wide temperature range (10 K–3000 K).
  • Observed significant differences between SO + H₂ and SO + He collision rates.

Conclusions:

  • The computed data provides reliable estimates for fine-structure resolved rovibrational transitions in SO + H₂ collisions.
  • The findings highlight potential discrepancies in astrophysical models that do not account for these specific collision dynamics.
  • This work establishes a new benchmark for theoretical calculations of SO collisional properties.