Ab initio study for the low-lying electronic states of Al3 and Al3−: The photoelectron spectroscopy of Al3−
作者： Kyoung K. Baeck , Rodney J. Bartlett
DOI: 10.1063/1.476685
关键词: Pseudorotation 、 Atomic physics 、 Ab initio 、 Potential energy surface 、 Molecular physics 、 Basis set 、 Ab initio quantum chemistry methods 、 Excitation 、 Degenerate energy levels 、 Molecular orbital 、 Chemistry
摘要: The low-lying electronic states of Al3 (2A1,2B1,4A2,4B1,2B2,2A1,4B2,6A2) and Al3− (1A1,3B2,3A1,3A2,3B1,5A2) are studied by coupled-cluster methods with a [6s5p2d1f] basis set. geometries harmonic frequencies calculated the single double triple (CCSD(T)) correlation method frozen core virtual molecular orbitals. energetic splittings at CCSD(T) also CCSDT method. vibrational observed (2A1, 2B1, 4A2) (1A1 3B2) in excellent agreement experimental results. Other this work expected to be correct within ±20 cm−1. It is shown that 4A2–4B1(4E″) 2B2–2A1(2E′) as well 3B2–3A1(3E′) 3A2–3B1(3E″) pairs minima transition on potential energy surface pseudorotation corresponding degenerate states. vertical excitation energies additional Al3(2E′,4E′,2A1′) Al3−(1E″,1E′) calcul...
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