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Simple perturbation and perturbation-variation treatments of the 1sσg and 2pσu states of H
Authors:Eleanor W. Tung  William A. Sanders
Abstract:First-order wave functions and binding energies of the 1sσg and 2pσu states of Hurn:x-wiley:00207608:media:QUA560060414:tex2gif-stack-2 are calculated by simple methods for internuclear separations between 0.2 and 10a0. An exact perturbation treatment of the lsσg state with a zeroth-order function of the form N exp (-sRλ/2) exp (sR μ2) yields only fair results. An alternative method starts with zeroth-order functions of the form N exp (-sRλ/2)[exp (-sRμ/2) ± exp (sRμ/2)] for the 1urn:x-wiley:00207608:media:QUA560060414:tex2gif-inf-10 and 2urn:x-wiley:00207608:media:QUA560060414:tex2gif-inf-12 states, respectively. An approximate first-order trial function is set up and the energies are determined variationally. For both states the results are comparable to those obtained by exact perturbation treatments of the same order.
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