Hyperpolarizabilities and polarizabilities of neon: Discrepancy between theory and experiment
作者： George Maroulis , Ajit J. Thakkar
DOI: 10.1016/0009-2614(89)87087-3
关键词: Amplitude 、 Gaussian orbital 、 Basis set 、 Neon 、 Chemistry 、 Hyperpolarizability 、 Quadrupole 、 Dipole 、 Atomic physics 、 Atom
摘要: Abstract The coupled-cluster doubles (CCD) model, supplemented by fourth-order singles and triples contributions computed with CCD amplitudes, is used to calculate the dipole-dipole-quadrupole (B) second dipole (γ) hyperpolarizabilities, (α1) quadrupole (α2) polarizabilities of neon atom using a large basis set. results, α1 =2.698 e2a02Eh−1, α2= 7.525 e2a04Eh−1, B = − 18.08 e3a04Eh−2, γ 113.9 e4a04Eh−'3, are likely be best currently available theoretical estimates. calculated hyperpolarizability does not agree recent estimate based upon an experimentally determined dispersion curve. Further experimental work may needed resolve this discrepancy.
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