Simple molecules as complex systems.
Simple molecules as complex systems.
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DOI：
10.1038/srep04654
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发表时间：
2014-04-11
影响因子：
4.6
通讯作者：
Császár AG
中科院分区：
文献类型：
--
作者：
Furtenbacher T;Arendás P;Mellau G;Császár AG
对于单个分子，量子力学（QM）提供了一种简单，自然和优雅的方法来构建大规模复杂网络：量子化的能级是节点，能级之间允许的跃迁是链接，跃迁强度提供权重。量子力学网络是分子的固有性质，它们通过光谱学进行实验表征;因此，量子力学网络的实现被称为光谱网络（SN）。正如H216 O的振转态所证明的那样，H216 O是通过数亿次光谱跃迁（链接）控制地球上温室效应的分子，测量和第一原理计算的单光子吸收SN包含实验可获得的跃迁似乎具有重尾度分布。提出的高分辨率光谱和所观察到的度分布的新观点具有重要的意义：外观的高度互连的枢纽节点之间的核心，一个一般discretative连接偏好，相当大的鲁棒性和容错性，和一个“超小世界”的属性。光谱学的网络理论观点通过最小权重生成树方法提供了一种数据简化工具，该方法可以帮助高分辨率光谱学家提高其测量光谱的分配效率。
For individual molecules quantum mechanics (QM) offers a simple, natural and elegant way to build large-scale complex networks: quantized energy levels are the nodes, allowed transitions among the levels are the links, and transition intensities supply the weights. QM networks are intrinsic properties of molecules and they are characterized experimentally via spectroscopy; thus, realizations of QM networks are called spectroscopic networks (SN). As demonstrated for the rovibrational states of H216O, the molecule governing the greenhouse effect on earth through hundreds of millions of its spectroscopic transitions (links), both the measured and first-principles computed one-photon absorption SNs containing experimentally accessible transitions appear to have heavy-tailed degree distributions. The proposed novel view of high-resolution spectroscopy and the observed degree distributions have important implications: appearance of a core of highly interconnected hubs among the nodes, a generally disassortative connection preference, considerable robustness and error tolerance, and an “ultra-small-world” property. The network-theoretical view of spectroscopy offers a data reduction facility via a minimum-weight spanning tree approach, which can assist high-resolution spectroscopists to improve the efficiency of the assignment of their measured spectra.
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影响因子：
4.8
作者：
Barber, R. J.;Strange, J. K.;Tennyson, Jonathan
通讯作者：
Tennyson, Jonathan
影响因子：
3.8
作者：
Furtenbacher, Tibor;Csaszar, Attila G.
通讯作者：
Csaszar, Attila G.
影响因子：
64.8
作者：
Albert, R;Jeong, H;Barabási, AL
通讯作者：
Barabási, AL
DOI：
10.1016/j.jqsrt.2010.05.004
发表时间：
2010-10-01
影响因子：
2.3
作者：
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通讯作者：
Zeippen, C. J.
影响因子：
4.4
作者：
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通讯作者：
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