Basis set limit geometries for ammonia at the SCF and MP2 levels of theory
作者： D. J. DeFrees , A. D. McLean
DOI: 10.1063/1.448003
关键词: Molecule 、 Molecular physics 、 Limit (mathematics) 、 Bond length 、 Atomic physics 、 Chemistry 、 Hydrogen 、 Basis set 、 Wave function 、 Molecular geometry 、 Chemical bond
摘要: A systematic approach to the Hartree–Fock limit geometry of ammonia was used determine limiting bond length, r(NH)=0.998±0.001 A, and angle (HNH) =108.1±0.1°. Multiple sets polarization functions, d functions on hydrogen, f nitrogen are all needed converge within ±0.1° value. Geometry changes due MP2 correlation mostly become smaller as basis set increases in size. The structures not well converged a SCF structures: r(NH)=1.007±0.002 (HNH)=107.5±0.4°.
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