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Chemical Equilibria and Kinetics

  • Marcus Elstner,
  • Qiang Cui,
  • Maja Gruden

摘要

Most quantum mechanical applications (Chaps. 12 , 14 and 15 ), that is, applications that involve the quantum mechanical representation of energy, consider homogeneous one-component systems where thermodynamic properties such as U and \(c_V\) are calculated. The system is already in a state of equilibrium at a temperature T and a pressure p. The energy is calculated as a function of the structure and composition of the molecules.