A Mathematical Theory for Vibrational Levels Associated with Hydrogen Bonds

A Mathematical Theory for Vibrational Levels Associated with Hydrogen Bonds II : The Non–Symmetric Case

We propose an alternative to the usual time–independent Born–Oppenheimer approximation that is specifically designed to describe molecules with non–symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled differently from those of the heavier nuclei, and we employ a specialized form for the electron energy level surface. As a result, the different vibrational mo...

A Mathematical Theory for Vibrational Levels Associated with Hydrogen Bonds I : The Symmetric Case

We propose an alternative to the usual time–independent Born–Oppenheimer approximation that is specifically designed to describe molecules with symmetrical Hydrogen bonds. In our approach, the masses of the Hydrogen nuclei are scaled differently from those of the heavier nuclei, and we employ a specialized form for the electron energy level surface. Consequently, anharmonic effects play a role ...

A Mathematical Theory for Vibrational Levels Asso - ciated with Hydrogen Bonds

We propose an alternative to the usual time–independent Born–Oppenheimer approximation that is specifically designed to describe molecules with Hydrogen bonds. In our approach, the masses of the Hydrogen nuclei are scaled differently from those of the heavier nuclei, and we employ a specialized form for the electron energy level surface. Consequently, anhar-monic effects play a role in the lead...

Vibrational dynamics of hydrogen bonds

Bridging QTAIM with vibrational spectroscopy: the energy of intramolecular hydrogen bonds in DNA-related biomolecules.

Physical properties of over 8000 intramolecular hydrogen bonds (iHBs), including 2901 ones of the types OH···O, OH···N, NH···O and OH···C, in 4244 conformers of the DNA-related molecules (four canonical 2'-deoxyribonucleotides, 1,2-dideoxyribose-5-phosphate, and 2-deoxy-D-ribose in its furanose, pyranose and linear forms) have been investigated using quantum theory of atoms in molecules (QTAIM)...