Outline
DOI: 10.1039/d6cp02697d ISSN: 1463-9076
Energy-only construction of a symmetry-adapted quasi-diabatic Hamiltonian for the two lowest states of Na 3
Baihui Feng, Yuegu Fang, Jiayu HuangA symmetry-adapted two-state quasi-diabatic Hamiltonian for Na 3 is constructed from ab initio adiabatic energies alone, reproducing the D 3h Jahn–Teller conical intersection topology that governs its nonadiabatic dynamics.
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