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quant-ph2025
Complete and Orthonormal Sets of Exponential-type Orbitals with non-integer quantum numbers. On the results for many-electron atoms using Roothaan's LCAO method
Ali Bagci, Philip E. Hoggan
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electro…
cond-mat.mtrl-sci2025
Short time-to-solution Quantum Monte Carlo for catalysed hydrogen synthesis. Tools give CO hydrolysis activation barriers to 1kJ/mol on Pt(111)
Ali Bagci, Philip E Hoggan
Hydrogen synthesis is a clean, sustainable alternative to fossil fuel \cite{gals}. It has come of age: prototyping various aspects of hydrogen power are hot topics. In 9 out of 10…
quant-ph2025
New Atomic Orbital Functions.Complete and Orthonormal Sets of ETOs with Non-integer Quantum Numbers.Results for He-like atoms
A. Bagci, P. E. Hoggan
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employ…