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.

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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
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article

An Effective Nuclear Charge Database Based on Slater's Rules: Implementation and Validation (v1.0)

Lan GuangHeng
Zenodo (CERN European Organization for Nuclear Research)
History and advancements in chemistry
article

An Effective Nuclear Charge Database Based on Slater's Rules: Implementation and Validation (v1.0)

Lan GuangHeng
article en

Abstract

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.

Zenodo (CERN European Organization for Nuclear Research)
Peace, Justice and strong institutions
Openalex Percentile: Top 10%
History and advancements in chemistry
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