Equilibrium structure and vibrational frequencies of the O4 molecule |
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Authors: | V Adamantides |
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Institution: | Laboratoire de Chimie Physique Moléculaire, C.P. 160 — Université Libre de Bruxelles, Brussels, Belgium |
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Abstract: | SCF closed shell calculations were performed to determine the equilibrium structure and vibrational frequencies of the O4 molecule by means of Payne's method and with the help of the molecule's symmetry coordinates. The equilibrium geometry corresponds to symmetry group D2d with R = 1.505 Å and h = 0.094 Å. The vibrational frequencies are: ν5(E) = 885.5 cm?1, ν3(B1) = 1051.9 cm?1, ν1(A1) = 1018.3 cm?1, ν4(B2) = 880.3 cm?1. The second vibrational coordinate (A1) corresponds to a double-well potential. The first vibrational levels were calculated by a variational method. |
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