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Quantum chemical predictions of vibrational mode analysis of germaformaldehyde and related molecules
<span title="2007-05-31">2007</span>
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Department of Chemistry, Qufu Normal University, Qufu, Shandong 273165, P. R. China and State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, P. R. China E-mail : zhengyu@mail.gfnu.edu.cn International Research Enterprises, 811 N Alvernon Rd., Tucson, Arizona 85711, USA and Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA Manuscript received 2 January 2007, accepted 27 February 2007 Hybrid density functional theory and ab-initio methods have
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... evaluated as practical tools for calculations of infrared vibrational frequencies and absorption intensities of XGeWZ molecules (where X = 0, S, Se; W, Z = H, F, Cl). The theoretical results have been compared with the most current experimental data. It shows that XGeWZ species have two states, namely singlet (1∑) state and triplet (3∑) state. We have found that the singlet (1∑) state of the species is more stable than the triplet (3∑) state. When different halogens combine to the central Ge atom, the bond length order is Ge-H < Ge-F < Ge-CI, and the energy order is HGeXH > FGeXF > CIGeXCI (where X = O, S, Se). When element X alters, the bond length order is Ge=O < Ge=S < Ge=Se, and the energy order is WGeOZ < WGeSZ < WGeSeZ. The orders of the bond angles are LWGeO <LWGeS <LWGeSe and LWGeZ (X=O) >LWGcZ (X=S) > LWGeZ (X=Se) (where W, Z = H, F, Cl). The vibrational frequencies and vibrational mode analysis are well agreeing with the optimized geometric results.
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