Vol. 12, no.1, 2020


Structure features of hydrogen bonding and their signatures in vibrational dynamics

Yulia V. Novakovskaya

Lomonosov Moscow State University, Chemistry Department, http://www.chem.msu.ru/
Moscow 119234, Russian Federation
E-mail: jvn@phys.chem.msu.ru

Received January 30, 2020; peer reviewed February 05, 2020; accepted February 08, 2020
Abstract. Nonempirical simulations of molecular clusters composed of water, ammonia, and hydrogen fluoride carried out at the Moeller-Plesset (MP2) level with 6-31++G(d,p) basis set provided information about electronic-structure peculiarities of hydrogen bonding and frequency ranges of phase and anti-phase H-bond proton oscillations. Combined analysis of H-bond orbitals and bridge-proton migration paths in closed H-bonded sequences confirmed the concept of π-kind conjugation of hydrogen bonds when they are alternating with covalent bonds and revealed the unique characteristic frequency range of bridge proton oscillations in conjugated H-bonded structural rings.

Keywords: hydrogen bonds; conjugation; H-bond network; water; ammonia; hydrogen fluoride; H-bond orbitals; H-bond energy; electrostatic potential; consistent vibrations; bridge protons; characteristic frequency range

PACS 36.40.Mr; 33.20.Tp; 31.25.Qm; 33.15.Bh; 33.15.Fm

RENSIT, 2020, 12(1):49-60. DOI: 10.17725/rensit.2020.12.049.

Full-text electronic version of this article - web site http://en.rensit.ru/vypuski/article/312/12(1)49-60e.pdf