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- W2029037405 abstract "The ground state of BeF2- has been studied from the standpoint of the ab initio spin-unrestricted Hartree-Fock scheme. The equilibrium geometry, force constants and vertical and adiabatic electron affinities have been calculated with several basis sets differing in the polarisation and diffuse functions in the Gaussian basis set. A comparison of total energies for the optimised ground states of BeF2 (1 Sigma g+) and BeF2-(2A1) indicates that the anion lies a reasonable distance above the neutral system. A study of the potential energy surface along the bending motion related to the electron capture e-+X1 Sigma g+(BeF2) to X2A1(BeF2-) shows that the anion may still exist as a metastable species leading to resonances in the cross sections when electrons are scattered from BeF2." @default.
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- W2029037405 date "1981-10-14" @default.
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- W2029037405 title "Spin-unrestricted Hartree-Fock study of the ground state of BeF2-" @default.
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- W2029037405 doi "https://doi.org/10.1088/0022-3700/14/19/006" @default.
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