An ab initio computational study of the properties of four linear dihydrogen-bonded complexes pairing MH2 (M = Zn, Cd) with HCCRgF (Rg = Ar, Kr) was undertaken at the MP2/DGDZVP level of theory. The calculated complexation energies of the linear complexes vary between 6.5 kJ/mol for M = Zn to 8.5 kJ/mol for M = Cd. Equilibrium interatomic H...H distances are roughly 2.07 A for all four complexes. The red shifts of the H-C stretching frequency of HCCRgF correlate nicely with the interaction energies.
In the present investigation, we performed a thorough study of potential energy curves, rovibrational spectra, and spectroscopic constants for complexes pairing via dihydrogen bonds. In particular, we dealt with LiH···HX (X = F, CN, CCH, CCF, CCCl) complexes by employing accurate electronic energy calculations at the MP2/aug-cc-pVDZ level of theory. Following this, the Numerov method was applied to solve the nuclear Schrödinger equation, thus obtaining spectroscopic constants and rovibrational spectra. Good linear correlation between the magnitudes of the interaction energies for interaction of HX with LiH, and the most positive electrostatic potentials of hydrogen in HX, was established.
We prove uniform local-in-time existence and uniqueness of solutions to the density-dependent magnetohydrodynamic equations.