Hydrogen fluoride total energy

Hydrogen fluoride (HF) aqueous, pAa, 139 BDE, 76 geometry of, 32 orbital energies, 26 total energy, 29... 

The effects of impurities like ammonia or hydrogen fluoride on the relaxation behaviour can be readily understood in terms of our discussion in chapter 7. Each of these materials introduces D- or L-defects and thus, by (8.33), reduces the relaxation time t. At the same time the component of the activation energy is reduced towards the value or appropriate for liberation of the corresponding defect from its parent impurity. This reduction is considerable and, for hydrogen fluoride in relatively large concentration, the total activation energy H approaches H i, which is only 0 235 discuss these impurity effects in... 

Table 9 Total Energies and Spectroscopic Constants for the Hydrogen Fluoride and Nitrogen Molecules Obtained from Hartree-Fock Calculations Using the cc-pVnZ Basis Sets (Experimental Results taken from Ref. 72)...

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