Isotope effect and cluster size dependence for water and hydrated hydrogen halide clusters: multi-component molecular orbital approach
Isotope effect and cluster size dependence for water and hydrated hydrogen halide clusters: multi-component molecular orbital approach
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水和水合卤化氢簇的同位素效应和簇尺寸依赖性：多组分分子轨道方法
DOI：
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
M. Tachikawa
中科院分区：
文献类型：
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作者：
M. Tachikawa
为了探索质子/氘核（H/D）同位素对水团簇的结构、波函数和尺寸依赖性的影响，同时确定了电子和核波函数。核轨道的优化中心和指数表明了乌伯罗德效应，即氘核的氢键比质子的氢键弱。还计算了卤化氢水簇，例如 HF(H2O)n、HBr(H2O)n (n = 0–4) 及其氘化物质。质子HBr(H2O)3团簇仅优化了氢转移环结构，而氘代DBr(H2O)3团簇在单粒子多组分处理下同时获得了氢转移和非转移结构。 HF 分子中的质子比 HCl 和 HBr 分子中的质子更局域化，并且 HF 水簇没有获得氢转移结构。
In order to explore the proton/deuteron (H/D) isotope effect on the structures, wavefunctions, and size dependence of water clusters, both electronic and nuclear wavefunctions are determined simultaneously. The optimized centres and the exponents for the nuclear orbitals indicate the Ubbelohde effect, i.e. the deuteron has weaker hydrogen bonding than the proton. Calculations are made also of hydrogen halide water clusters, Such as HF(H2O)n, HBr(H2O)n, (n = 0–4), and their deuterated species. Only the hydrogen transferred ring structure is optimized for the protonic HBr (H2O)3 cluster, while both the hydrogen transferred and the non-transferred structures are obtained for the deuterated DBr (H2O)3 cluster under the one-particle multi-component treatment. The proton in the HF molecule is localized more than those in the HCl and HBr molecules, and no hydrogen transferred structures are obtained for HF water clusters.