Abstract
A variational correlated ground state wavefunction theory is employed for predicting and interpreting the pressure dependence of NQR frequency and isotope shift for several deuterated and undeuterated hydrogen bonded crystals. The evolution of the hydrogen bond potential with increasing pressure and the effects of deuterium isotope substitution on the quantum-fluctuation-driven phenomena are discussed. NQR-spectra parameters are strongly dependent on the bond length involved as well as the mass of tunneling particle. The correlation between the magnitude of geometric isotope effect and the NQR-frequency isotope shift as well as the value of pressure coefficients δν NQR/δ p have been found and explained on the basis of ground-state variational theory in terms of microscopic parameters of a compressed single hydrogen bond.
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