Electronic states, potential energy surface, and theoretical spectroscopy of Be2H2

Abstract : The low-lying electronic states of Be2H2 have been investigated using an ab initio methodology in order to explore the nature of the Be-Be bounding in this tetra-atomic molecule. The donation of two electrons from the anti-bounding molecular orbital mainly associated with Be2 to orbitals mainly associated with the 1s of the H atoms is found to be responsible to the strong Be-Be bond in this tetra-atomic molecule compared with the Be2 diatomic. In addition to the linear form, a cyclic isomer of Be2H2 has been identified at about 1.47 eV above the linear structure. This structure results from an avoid crossing taking place above the lowest dissociation limit giving two BeH fragments. For the linear structure, a six dimensional potential energy surface has been generated and the rovibrational levels have been computed variationally. The fundamental modes obtained are found to be in well agreement with those detected experimentally. For Be2H2 (Be2D2), the anti-symmetric stretching mode nu3 is computed at 2028.6 (1519.3) cm-1.
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Submitted on : Thursday, September 13, 2012 - 9:21:45 AM
Last modification on : Thursday, September 6, 2018 - 4:00:03 PM

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V. Brites, Céline Léonard. Electronic states, potential energy surface, and theoretical spectroscopy of Be2H2. Journal of Physical Chemistry A, American Chemical Society, 2012, 116 (38), pp.9484-9489. ⟨10.1021/jp307531f⟩. ⟨hal-00731524⟩

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