電子数確率分布を用いた実空間におけるポーリング共鳴構造の解析
A general hierarchical framework for coarse-grained electron probability distributions, derived from exhaustive partitions of physical space, is introduced. When space is divided into atomic regions, these distributions are argued to offer a foundation for an orbital-invariant description of resonant structures. The study further demonstrates that total molecular energy and its constituent components can be decomposed into individual structure contributions, extending the interacting quantum atoms approach (J. Chem. Theory Comput. 2005, 1, 1096). These concepts are applied to the hydrogen molecule, yielding a complete statistical and energetic decomposition into covalent and ionic contributions.
By partitioning physical space into atomic regions and analyzing electron number probability distributions, the molecular energy of the hydrogen molecule was decomposed into covalent and ionic structural contributions within an orbital-invariant framework.
The delivery route is not clearly identifiable from this paper. For hydrogen intake, inhalation is the most efficient route; inhalation, however, carries explosion risk (empirical LFL of 10%; high-concentration devices are not recommended).
See also:
https://h2-papers.org/en/papers/17286361