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Electronic energy plus specified corrections as a function of nuclear coordinates on a chosen electronic state or coupled set of states.
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This is an authored directed relation from the source endpoint to the target endpoint.
Electronic eigenvalues parameterized by nuclear coordinates define adiabatic surfaces, supplemented by derivative couplings near nonadiabatic regions.
The target is a model, idealization, restricted ansatz, approximation scheme, phenomenological fit, or historical representation used for the source system or theory. It need not have a universal small error parameter and is not thereby a controlled limit or effective theory. The edge label and detail must identify the precise status.
wp-chem-quantum-chemistryiupac-green-booknist-chemistry-webbookEach relation below starts at this concept.
This is an authored directed relation from the source endpoint to the target endpoint.
Within an adiabatic electronic-state approximation, gradients of a molecular potential-energy surface supply forces in nuclear equations of motion; nonadiabatic transitions require coupled surfaces and additional terms.
A theory, law, or interaction describes the behavior of the target within a stated regime. The edge detail must state important limits or qualifications.
wp-chem-quantum-chemistryiupac-green-booknist-chemistry-webbookThis is an authored directed relation from the source endpoint to the target endpoint.
Curvature and anharmonic shape near minima govern vibrational frequencies and mode coupling.
A theory, law, or interaction describes the behavior of the target within a stated regime. The edge detail must state important limits or qualifications.
wp-chem-quantum-chemistryiupac-green-booknist-chemistry-webbookThis is an authored directed relation from the source endpoint to the target endpoint.
Reaction coordinates trace selected directions on a multidimensional free-energy or potential-energy landscape and need not define a unique trajectory.
The target represents a state, property, observable, or state-dependent description associated with the source system or theory.
wp-chem-quantum-chemistryiupac-green-booknist-chemistry-webbookThis is an authored directed relation from the source endpoint to the target endpoint.
A first-order saddle often approximates a transition structure, while dynamical recrossing and entropic coordinates can shift the kinetic bottleneck.
The target represents a state, property, observable, or state-dependent description associated with the source system or theory.
wp-chem-quantum-chemistryiupac-green-booknist-chemistry-webbook