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A separation of electronic and nuclear motion based on the much smaller electron-to-nuclear mass ratio, with nonadiabatic corrections where electronic states couple.
wp-chem-quantum-chemistryiupac-green-booknist-chemistry-webbookEach relation below ends at this concept.
This is an authored directed relation from the source endpoint to the target endpoint.
Most molecular electronic-structure work begins from an adiabatic separation whose accuracy depends on mass ratios and electronic-state gaps.
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.
At each nuclear geometry the approximation supplies an electronic eigenproblem, with nuclear dynamics then propagated on one or more surfaces.
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.
Separating electronic and nuclear motion permits vibrational dynamics on potential-energy surfaces, with nonadiabatic coupling added when separation fails.
The target retains the degrees of freedom and interactions relevant below a stated scale or within a stated regime, while higher-energy or unresolved degrees of freedom from the source are integrated out, coarse-grained, or encoded in effective couplings.
wp-chem-quantum-chemistryiupac-green-booknist-chemistry-webbookThis 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-webbook