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

The Journal of Chemical Physics
Amber Jain, Edwin L Sibert

Abstract

Small symmetric molecules and low-dimensional model Hamiltonians are excellent systems for benchmarking theories to compute tunneling splittings. In this work, we investigate a three dimensional model Hamiltonian coupled to a harmonic bath that describes concerted proton transfer in the formic acid dimer. The three modes include the symmetric proton stretch, the symmetric dimer rock, and the dimer stretch. These modes provide a paradigm for the symmetric and anti-symmetric coupled tunneling pathways, these being recognized in the literature as two of the more important classes of coupling. The effects of selective vibrational excitation and coupling to a bath on the tunneling splittings are presented. The splittings for highly excited states are computed using a novel method that makes an adiabatic approximation to the Herring estimate. Results, which are in excellent agreement with the exact splittings, are compared with those obtained using the Makri-Miller approach. This latter method has been shown to provide quality results for tunneling splittings including highly excited vibrational states.

References

Jun 26, 1987·Science·A Kuki, P G Wolynes
Sep 28, 2004·The Journal of Chemical Physics·Dimitri AntoniouSteven D Schwartz
Apr 20, 2005·The Journal of Chemical Physics·Ian R Craig, David E Manolopoulos
Apr 20, 2005·The Journal of Chemical Physics·Gennady V Mil'nikov, Hiroki Nakamura
Aug 27, 2005·The Journal of Chemical Physics·Anne B McCoyJoel M Bowman
Sep 24, 2005·The Journal of Chemical Physics·Ilan Benjamin, Abraham Nitzan
Nov 17, 2007·The Journal of Physical Chemistry. B·George L BarnesEdwin L Sibert
Mar 1, 2008·Physical Chemistry Chemical Physics : PCCP·Gennady Mil'nikov, Hiroki Nakamura
Nov 13, 2008·Annual Review of Physical Chemistry·Ozgür Birer, Martina Havenith
Dec 3, 2008·The Journal of Chemical Physics·Yimin Wang, Joel M Bowman
Dec 3, 2008·The Journal of Chemical Physics·George L Barnes, Edwin L Sibert
Feb 10, 2011·The Journal of Chemical Physics·Jeremy O Richardson, Stuart C Althorpe
Dec 20, 2012·The Journal of Chemical Physics·Zorka SmedarchinaAntonio Fernández-Ramos
Oct 8, 2013·The Journal of Physical Chemistry. a·Zorka SmedarchinaAntonio Fernández-Ramos
Oct 29, 2013·The Journal of Chemical Physics·Yimin Wang, Joel M Bowman
Jun 5, 2014·The Journal of Physical Chemistry Letters·Jingjing ZhengDonald G Truhlar
May 1, 2006·Journal of Chemical Theory and Computation·Kai Giese, Oliver Kühn

❮ Previous
Next ❯

Citations

Dec 15, 2016·Physical Chemistry Chemical Physics : PCCP·Jeremy O Richardson
Nov 7, 2018·Physical Chemistry Chemical Physics : PCCP·Chen Qu, Joel M Bowman
Mar 17, 2018·The Journal of Chemical Physics·Zorka SmedarchinaAntonio Fernández-Ramos
Aug 12, 2015·The Journal of Physical Chemistry Letters·Yinghui Ren, Wensheng Bian
Mar 9, 2018·The Journal of Physical Chemistry. a·Sönke OswaldMartin A Suhm

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.