理論計算領域オープンセミナー

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演　題	「The Molecular Orbitals of the Oxocarbons (CO)n, n = 2 - 6. Why Does (CO)4 Have a Triplet Ground State?」
日　時	2012年11月19日(月) 15:00
講演者	Prof. Weston Thatcher Borden（University of North Texas）
場　所	分子研　研究棟201号室
その他	As predicted[1], cyclobutane-1,2,3,4-tetraone, (CO)₄, has been found by negative ion photo-electron spectroscopy to have a triplet ground state[2]. Why does this apparently unexceptional organic molecule have a ground state with two unpaired electrons? Which, if any, other members of the (CO)_n series are calculated to have a triplet ground state? Is (CS)₄ or (CSe)₄ predicted to have a triplet ground state? What are the factors that control the spin of the ground state of these molecules? All of these questions will be addressed in this lecture. [1] X. Zhou, D. A. Hrovat, W. T. Borden, J. Phys. Chem. A 2010, 114, 1304. [2] J.-C. Guo, G.-L. Hou, S. D. Li, X.-B. Wang, J. Phys. Chem. Lett.2012. 3, 304.
お問合せ先	江原正博、柳井毅

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