Hydrogen fluoride (HF) is the most polar diatomic molecule and one of the simplest molecules capable of hydrogen-bonding. HF deviates from ideality both in the gas phase and in solution, and is thus of great interest from a fundamental standpoint.

Jun 22, 1998 · Major improvements over earlier HF dimer potentials are demonstrated via multidimensional solutions of the nuclear Schrödinger equation. Comparison with other high level ab initio calculations and with various experimental data reveals very good overall consistency.

This is demonstrated for the well characterized prototype, the HF dimer, the structure and entire potential energy surface of which is reproduced within its known accuracy: At the stationary points ~potential minimum and saddle points! energies and bond lengths are reproduced with an accuracy of ;1%, and the soft hydrogen bond angles are determi...

Mar 19, 1998 · A new ab initio potential for hydrogen fluoride dimer is presented, constructed from properties calculated for the monomer and intermolecular perturbation theory calculations on the dimer. The potential is split into clearly defined contributions.

Apr 18, 2018 · Here we report that the experimental dissociation energy (D0) of this important paradigm for heterogeneous hydrogen bonding is too large by 2 kcal mol –1 or 30% relative to our computed value of 6.3 kcal mol –1.

Apr 28, 2022 · Vibration–rotation–inversion energy levels of the HF dimer are computed for this PES by variational solution of the nuclear-motion Schrödinger equation using the program WAVR4. Calculations over an extended range of rotationally excited states show very good agreement with the experimental data.

Jun 5, 2006 · Resonance-enhanced multiphoton ionisation and time-of-flight mass spectra analysis of jet-cooled HF–argon mixtures are presented. Two-photon resonance transitions in the HF dimer, (HF) 2, are observed for the first time.

(H2O)2 and (HF)2. Near the CCSD(T) complete basis set limit,the electronic dissociation energy for H2O···HF is ∼4 kcal mol−1larger than those for (H 2O)2and (HF)2(∼9 kcal mol −1 for the heterogeneous dimer vs ∼−5 kcal mol1for the homogeneous dimers). Results reported

In this paper I give an overview of the current status of knowledge of the four-body potential energy function and dynamics of the HF dimer. The discussion of potential energy functions includes both single-center expansions and multi-site functions.

Feb 1, 2007 · The study of the rotational spectrum of the H 2 O⋯HF dimer in the equilibrium gas phase in the range 180–350 GHz by continuously frequency scanning microwave spectrometer with backward-wave oscillator and acoustic detection of absorption is described. The results of analyzing of the most intense spectral series are given.