Partition Function: Energy States & Force Constants

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SUMMARY

The discussion centers on calculating the partition function for a system with two energy states, modeled as harmonic potentials with force constants kA and kB. The partition function is defined as Z = e^(-hwA/2kT) + e^(-hwB/2kT), where wA = sqrt(kA/m) and wB = sqrt(kB/m). The participants explore the conditions under which the higher energy state, associated with kB, becomes more populated at a given temperature T, specifically focusing on the relationship between kA and kB.

PREREQUISITES
  • Understanding of partition functions in statistical mechanics
  • Knowledge of harmonic oscillators and their force constants
  • Familiarity with temperature dependence in energy states
  • Basic concepts of potential energy surfaces
NEXT STEPS
  • Research the derivation of partition functions in statistical mechanics
  • Study the implications of harmonic potentials in quantum mechanics
  • Explore the relationship between force constants and energy state populations
  • Learn about the effects of temperature on molecular energy distributions
USEFUL FOR

This discussion is beneficial for physicists, chemists, and students studying statistical mechanics, particularly those interested in energy state populations and harmonic oscillator models.

DanPhysChem
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Hi All - If I have a potential energy surface with two energy states, one higher than the other, where I can make the assumption that both potential wells can be approximated via harmonic potentials with force constants kA and kB then would the partition function for the system be Z=e^(-hwA/2kT)+e^(-hwB/2kT) where wA=sqrt(kA/m) and wB=sqrt(kB/m)? Also, if the higher energy state was the more likely to be populated at some temperature T, how small would kB (the higher energy state) need to be in terms of kA?
 
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