A simplistic computational procedure for tunneling splittings caused by proton transfer

In this manuscript, we present an approach for computing tunneling splittings for large amplitude motions. The core of the approach is a solution of an effective one-dimensional Schrödinger equation with an effective mass and an effective potential energy surface composed of electronic and harmonic zero-point vibrational energies of small amplitude motions in the molecule. The method has been shown to work in cases of three model motions: nitrogen inversion in ammonia, single proton transfer in malonaldehyde, and double proton transfer in the formic acid dimer. In the current work, we also investigate the performance of different DFT and post-Hartree–Fock methods for prediction of the proton transfer tunneling splittings, quality of the effective Schrödinger equation parameters upon the isotopic substitution, and possibility of a complete basis set (CBS) extrapolation for the resulting tunneling splittings.

Simplistic calculation of the tunneling splittings for proton transfer in malonaldehyde and formic acid dimer using the one-dimensional Schrödinger equation

In this manuscript we present an approach for computing tunneling splittings for large amplitude motions. The core of the approach is a solution of an effective one-dimensional Schrödinger equation with an effective mass and an effective potential energy surface composed of electronic and harmonic zero-point vibrational energies of small amplitude motions in the molecule. The method has been shown to work in cases of three model motions: nitrogen inversion in ammonia, single proton transfer in malonaldehyde, and double proton transfer in the formic acid dimer. In the current work we also investigate the performance of different DFT and post-Hartree-Fock methods for prediction of the proton transfer tunneling splittings, quality of the effective Schrödinger equation parameters upon the isotopic substitution, and possibility of a complete basis set (CBS) extrapolation for the resulting tunneling splittings.

Simplistic calculation of the tunneling splittings for proton transfer in malonaldehyde and formic acid dimer using the one-dimensional Schrödinger equation

In this manuscript we present an approach for computing tunneling splittings for large amplitude motions. <br>The core of the approach is a solution of an effective one-dimensional Schrödinger equation with an effective mass and an effective potential energy surface composed of electronic and harmonic zero-point vibrational energies of small amplitude motions in the molecule.<br>The method has been shown to work in cases of three model motions: nitrogen inversion in ammonia, single proton transfer in malonaldehyde, and double proton transfer in the formic acid dimer. In the current work we also investigate the performance of different DFT and post-Hartree-Fock methods for prediction of the proton transfer tunneling splittings, quality of the effective Schrödinger equation parameters upon the isotopic substitution, and possibility of a complete basis set (CBS) extrapolation for the resulting tunneling splittings.<br>

Accurate Tunneling Splittings for Proton Transfer in Malonaldehyde and Formic Acid Dimer Using the One-Dimensional Schrödinger Equation

In this manuscript we present an approach for computing tunneling splittings for large amplitude motions. <br>The core of the approach is a solution of an effective one-dimensional Schrödinger equation with an effective mass and an effective potential energy surface composed of electronic and harmonic zero-point vibrational energies of small amplitude motions in the molecule.<br>The method has been shown to work in cases of three model motions: nitrogen inversion in ammonia, single proton transfer in malonaldehyde, and double proton transfer in the formic acid dimer. In the current work we also investigate the performance of different DFT and post-Hartree-Fock methods for prediction of the proton transfer tunneling splittings, quality of the effective Schrödinger equation parameters upon the isotopic substitution, and possibility of a complete basis set (CBS) extrapolation for the resulting tunneling splittings.<br>

Accurate Tunneling Splittings for Proton Transfer in Malonaldehyde and Formic Acid Dimer Using the One-Dimensional Schrödinger Equation

In this manuscript we present an approach for computing tunneling splittings for large amplitude motions. <br>The core of the approach is a solution of an effective one-dimensional Schrödinger equation with an effective mass and an effective potential energy surface composed of electronic and harmonic zero-point vibrational energies of small amplitude motions in the molecule.<br>The method has been shown to work in cases of three model motions: nitrogen inversion in ammonia, single proton transfer in malonaldehyde, and double proton transfer in the formic acid dimer. In the current work we also investigate the performance of different DFT and post-Hartree-Fock methods for prediction of the proton transfer tunneling splittings, quality of the effective Schrödinger equation parameters upon the isotopic substitution, and possibility of a complete basis set (CBS) extrapolation for the resulting tunneling splittings.<br>

Spectroscopic detection of gas-phase HOSO2

The HOSO2 radical was detected by microwave spectroscopy in a discharge plasma of a \SO2/H2O gas mixture. The observed spectrum shows tunneling splittings due to the OH torsional motion. A...

Full-dimensional potential energy surface for acetylacetone and tunneling splittings

New, full-dimensional potential energy surface for acetylacetone allows for description of H-tunneling dynamics and characterization of stationary points.

Simple models for the quick estimation of ground state hydrogen tunneling splittings in alcohols and other compounds

Models for the quick estimation of energy splittings caused by coherent tunneling of hydrogen atoms are evaluated with available experimental data for alcohols and improvements are proposed. The discussed models...