| AN SCF-X_αSW STUDY OF BH_4~-, CH_4,NH_4~ , AlH_4~-, SiH_4, PH_4~ AND GeH_4 |
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| 作者姓名： | 张明瑜 于微舟 江元生 唐敖庆 |
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| 作者单位： | Institute of Theoretical Chemistry，Jilin University，Changchun，Institute of Theoretical Chemistry，Jilin University，Changchun，Institute of Theoretical Chemistry，Jilin University，Changchun，Institute of Theoretical Chemistry，Jilin University，Changchun |
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| 摘 要： | Through the optimization of sphere radii ratios, seven tetrahedral hydrides species withequal valence electrons are investigated by means of SCF-X_αSW method in muffin-tin ap-proximation scheme. In comparison with those published results, the calculated total statis-tical energies and the corresponding binding energies of neutral molecules concerned have beenmuch better improved, which offers reasonable interpretation of their bonding stabilities, no-tably for SiH_4 and GeH_4. For ionic species, attention is focused on the role of Watson sphere,thus two kinds of calculation with and withcut Watson sphere are simultaneously given for com-parison. It reveals that free ions always behave more unstably and Watson sphere seems tobe a suitable model for describing the environment of a stabilized ion. The calculated bind-ing energies of ions have been utilized to correlate the thermostability trend for a few crystalcompounds. Also, an empirical linear relationship between optimized sphere radii ratios andelee
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