1977年8月1日 · Both complexes can be essentially described by an HP dipole (exhibiting a standard HF bond length) attracting a fluorine atom, with an FF distance of 5.14 bohr calculated for the HF F ground state and an H F bond of 4.3 bohr for the most stable FHF species.

2016年2月5日 · Mutual influence of hydrogen bonds in the molecular clusters. Anticooperative effects in energy and structure for F − × (HF) n and RF × (HF) n complexes. The addition of each subsequent HF ligand leads to a decrease in the binding energy. The geometric parameters are less sensitive to the mutual influence than the energy changes.

In this work, we present the first results of outer electronic shell visualization by using a 3 He atom as a probe particle. As model objects we have chosen F –, FH, and FH 2+ species, as well as the hydrogen-bonded complex FH···F – at various H···F – distances (3.0, 2.5, 2.0, and 1.5 Å and equilibrium at ca. 1.14 Å).

So, we’ve got 4 differential equations that tell us how 4 dependent variables (F B, F D, F H, F T) change as a function of the one independent variable, V. We can solve this system if we can define everything on the right hand sides of the above equations (R B, R D, R H, and R T) in terms of F B, F D, F H, F T, and/or V. We know how to do this!!

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2004年3月12日 · Bonding in FHF −, (HF) 2, and FHF is compared from the molecular orbital and electrostatic bonding viewpoint. The electrostatic force is dominant in the formation of FHF − and HF dimer. Exchange repulsion dominates in preventing the formation of FHF and leads to a D∞h transition state for H exchange.

2021年8月5日 · Spin-coupled generalized valence bond (SCGVB) theory is an advanced orbital theory that describes a broad range of molecules and molecular processes, and its application has provided valuable insights in the electronic structure of many molecules with …

Solid and broken lines correspond to bond paths, big circles to attractors, and small green circles to BCPs, isolines of laplacian of electron density are presented; positive values are...

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2004年6月5日 · Bonding in FHF−, (HF)2, and FHF is compared from the molecular orbital and electrostatic bonding viewpoint. The electrostatic force is dominant in the formation of FHF− and HF dimer. Exchange...