An Effective Nuclear Charge Database Based on Slater's Rules: Implementation and Validation (v1.0)
This technical whitepaper describes a modern database and REST API for querying atomic effective nuclear charge (Z_eff) for main-group elements (H–Kr). The core calculation strictly follows J. C. Slater's shielding constant rules (1930), without modification. Validation against Clementi and Raimondi's SCF-derived benchmark values (1963) demonstrates consistent agreement, with deviations within 2.1% for second-period elements and zero deviation for third- and fourth-period s-block elements. The free tier provides 1,000 queries per month for academic research. A Chinese version is available as a supplementary file.
Authors
- Lan GuangHeng (ORCID: https://orcid.org/0009-0007-7877-9519)
Publication Details
- Journal
- Zenodo (CERN European Organization for Nuclear Research)
- Published
- 2026-07-17
- DOI
- https://doi.org/10.5281/zenodo.21415314
- Primary Topic
- History and advancements in chemistry
- Type
- article
- Field-Weighted Citation Impact
- 0.00