Tunneling splittings in formic acid dimer: An adiabatic approximation to the Herring formula

2015 ◽  
Vol 142 (8) ◽  
pp. 084115 ◽  
Author(s):  
Amber Jain ◽  
Edwin L. Sibert
Keyword(s):  
Formic Acid ◽  
Adiabatic Approximation ◽  
Tunneling Splittings

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

2021 ◽  
Author(s):  
Denis S. Tikhonov
Keyword(s):  
Schrödinger Equation ◽  
Proton Transfer ◽  
Formic Acid ◽  
Schrodinger Equation ◽  
Zero Point ◽  
Basis Set ◽  
One Dimensional ◽  
Hartree Fock ◽  
Tunneling Splittings ◽  
Complete Basis Set

Abstract 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.

The effects of asymmetric motions on the tunneling splittings in formic acid dimer

2008 ◽  
Vol 129 (16) ◽  
pp. 164317 ◽  
Author(s):  
George L. Barnes ◽  
Edwin L. Sibert
Keyword(s):  
Formic Acid ◽  
Tunneling Splittings

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

2021 ◽  
Author(s):  
Denis Tikhonov
Keyword(s):  
Schrödinger Equation ◽  
Proton Transfer ◽  
Formic Acid ◽  
Schrodinger Equation ◽  
Zero Point ◽  
Basis Set ◽  
One Dimensional ◽  
Hartree Fock ◽  
Tunneling Splittings ◽  
Complete Basis Set

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>

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

2021 ◽  
Author(s):  
Denis Tikhonov
Keyword(s):  
Schrödinger Equation ◽  
Proton Transfer ◽  
Formic Acid ◽  
Schrodinger Equation ◽  
Zero Point ◽  
Basis Set ◽  
One Dimensional ◽  
Hartree Fock ◽  
Tunneling Splittings ◽  
Complete Basis Set

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>

Ground and asymmetric CO-stretch excited state tunneling splittings in the formic acid dimer

2007 ◽  
Vol 127 (1) ◽  
pp. 014309 ◽  
Author(s):  
I. Matanović ◽  
N. Došlić ◽  
O. Kühn
Keyword(s):  
Excited State ◽  
Formic Acid ◽  
Tunneling Splittings

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

2021 ◽  
Author(s):  
Denis Tikhonov
Keyword(s):  
Schrödinger Equation ◽  
Proton Transfer ◽  
Formic Acid ◽  
Schrodinger Equation ◽  
Zero Point ◽  
Basis Set ◽  
One Dimensional ◽  
Hartree Fock ◽  
Tunneling Splittings ◽  
Complete Basis Set

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>

NANOELECTROCATALYSTS BASED PALLADIUM FOR FUEL CELLS WITH DIRECT OXIDATION OF FORMIC ACID

2019 ◽  
Vol 6 (3) ◽  
pp. 104-107
Author(s):  
Marina Vladimirovna Lebedeva ◽  
Alexey Petrovich Antropov ◽  
Alexander Victorovich Ragutkin ◽  
Nicolay Andreevich Yashtulov
Keyword(s):  
Formic Acid ◽  
Palladium Nanoparticles ◽  
Oxidation Reaction ◽  
Electrode Materials ◽  
Formic Acid Oxidation ◽  
Energy Sources ◽  
Acid Oxidation ◽  
Direct Oxidation ◽  
Atomic Force ◽  
Formic Acid Oxidation Reaction

In paper electrode materials with palladium nanoparticles on polymer matrix substrates for energy sources have been formed. Nanocomposites were investigated by atomic force and scanning electron microscopy. The catalytic activity of formed electrodes in the formic acid oxidation reaction was evaluated by voltammetry method.

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