Thermodynamics of Intrinsic Reaction Coordinate (IRC) Chemical Reaction Pathways

Area of Science:

• Chemical Physics
• Thermodynamics
• Quantum Chemistry

Background:

• The concept of scientific time in relaxation processes is explored.
• Bridging microscopic quantum chemistry and macroscopic thermodynamics presents a challenge.

Purpose of the Study:

• To construct a conceptual framework of chemical reaction steps.
• To rigorously link molecular quantum chemistry to Gibbsian thermodynamics.
• To reformulate the scientific concept of time in relaxation processes.

Main Methods:

• Utilizing the intrinsic reaction coordinate (IRC) pathway.
• Identifying elementary chemical reaction steps as building blocks.
• Integrating classical and quantum scientific conceptions.

Main Results:

• A conceptual ladder of chemical reaction steps is sketched.
• A framework is proposed to span the microscopic-macroscopic gulf.
• The infallibility of quantum-chemical solutions is accepted as an inductive law.

Conclusions:

• Elementary chemical reaction steps provide a unified mathematical framework.
• This framework encompasses static and dynamic aspects of material change.
• Gibbsian chemical thermodynamics is validated through quantum mechanics.