We developed an improved methodology for solving of the vibrational Schrödinger equation, which represents an essential step in the treatment of anharmonic vibrations often present in short hydrogen bonds. Our approach is based on the Finite Element Method, enabling fast and reliable treatment, with the possibility of application to multidimensional vibrational problems. The formalism has been tested on benchmark hydrogen-bonded systems and model potentials, confirming its reliability and efficiency.
COBISS.SI-ID: 4346650
By means of Raman spectroscopy and periodic quantum calculations we studied the structure and dynamics of short hydrogen bond in the crystal of oxalic acid dihydrate. Most interesting are extremely strong temperature effects on the intensity of the component bands forming the complex envelope of the OH stretching band that appears between 2000 and 1400 cm-1. Their origin is being sought in self trapped, polaron like excitations. The previously observed temperature and frequency dependent ac conductivity of the system have been attributed to polaron tunnelling.
COBISS.SI-ID: 4189210