Published June 22, 2025 | Version v1

Molecular Structure, Bonding, and Chemistry from First Principles: Ab Initio Predictions from Recursive Collapse Field Theory

Description

This work extends the Recursive Collapse Field (RCF) theory to molecular chemistry, showing that bond orders, bond angles, molecular geometry, and chemical trends all arise as necessary consequences of a single ab initio field law. Building on earlier results for atomic shell structure and periodicity, I demonstrate that canonical molecules—including H$_2$, water, methane, ammonia, benzene, and carbon dioxide—exhibit correct geometries, valencies, and bonding patterns from RCF field minimization alone, without empirical orbitals or fitted parameters. The RCF model not only reproduces standard molecular structures but also predicts new features—bond stiffness, vibrational spectra, and trends in reactivity—offering a unified, predictive framework for chemistry from first principles. All code, data, and supporting figures are included for reproducibility and further study.

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