Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates

The Journal of Chemical Physics
Zahra HomayoonJoel M Bowman

Abstract

New, full-dimensional potential energy surfaces (PESs), obtained using precise least-squares fitting of high-level electronic energy databases, are reported for intrinsic H2(H2O) two-body and H2(H2O)2 three-body potentials. The database for H2(H2O) consists of approximately 44 000 energies at the coupled cluster singles and doubles plus perturbative triples (CCSD(T))-F12a/haQZ (aug-cc-pVQZ for O and cc-pVQZ for H) level of theory, while the database for the three-body interaction consists of more than 36 000 energies at the CCSD(T)-F12a/haTZ (aug-cc-pVTZ for O, cc-pVTZ for H) level of theory. Two precise potentials are based on the invariant-polynomial technique and are compared to computationally faster ones obtained via "purified" symmetrization. All fits use reduced permutational symmetry appropriate for these non-covalent interactions. These intrinsic potentials are employed together with existing ones for H2, H2O, and (H2O)2, to obtain full PESs for H2(H2O) and H2(H2O)2. Properties of these full PESs are presented, including a diffusion Monte Carlo calculation of the zero-point energy and wavefunction, and dissociation energy of the H2(H2O) dimer. These PESs together with an existing one for water clusters are used in a ma...Continue Reading

References

Sep 28, 2002·Science·Wendy L MaoYusheng Zhao
Dec 6, 2003·Proceedings of the National Academy of Sciences of the United States of America·Serguei Patchkovskii, John S Tse
Jan 9, 2004·Proceedings of the National Academy of Sciences of the United States of America·Wendy L Mao, Ho-Kwang Mao
Jul 23, 2004·The Journal of Chemical Physics·Matthew P HodgesAllan H Harvey
Oct 16, 2004·Science·Louw J FlorusseE Dendy Sloan
Apr 9, 2005·Nature·Huen LeeJohn A Ripmeester
Jun 25, 2005·The Journal of Chemical Physics·Alexandre FaureJonathan Tennyson
Jul 30, 2005·The Journal of Chemical Physics·Saman AlaviD D Klug
Aug 25, 2006·The Journal of Physical Chemistry. B·Timothy A StrobelE D Sloan
Feb 9, 2007·Langmuir : the ACS Journal of Surfaces and Colloids·Ross AndersonBahman Tohidi
Jul 12, 2007·Angewandte Chemie·Saman Alavi, John A Ripmeester
Jul 13, 2007·The Journal of Physical Chemistry. B·K C HesterE D Sloan
Oct 22, 2008·The Journal of Physical Chemistry. B·N I PapadimitriouA K Stubos
Dec 3, 2008·The Journal of Chemical Physics·Pierre ValironJozef Noga
May 22, 2009·The Journal of Physical Chemistry. B·Angel Martín, Cor J Peters
Dec 16, 2010·The Journal of Physical Chemistry. a·Pratim Kumar ChattarajSukanta Mondal
Dec 18, 2010·Physical Chemistry Chemical Physics : PCCP·Álvaro Valdés, Geert-Jan Kroes
Feb 2, 2011·The Journal of Chemical Physics·Xiao-Gang Wang, Tucker Carrington
Feb 2, 2011·The Journal of Chemical Physics·Ad van der Avoird, David J Nesbitt
Sep 15, 2011·The Journal of Chemical Physics·Tao ZengPierre-Nicholas Roy
Apr 6, 2013·The Journal of Chemical Physics·Fumihito TakeuchiKenji Yasuoka
May 12, 2015·Physical Chemistry Chemical Physics : PCCP·Thuat T TrinhSigne Kjelstrup
Nov 18, 2015·Journal of Chemical Theory and Computation·Riccardo ConteJoel M Bowman
Jan 12, 2010·Journal of Chemical Theory and Computation·Zhen Xie, Joel M Bowman

❮ Previous
Next ❯

Citations

May 11, 2017·Journal of Chemical Theory and Computation·Fabio GabasMichele Ceotto
Jun 10, 2017·The Journal of Physical Chemistry. B·Bo ThomsenKiyoshi Yagi
Feb 6, 2018·Annual Review of Physical Chemistry·Chen QuJoel M Bowman
Jun 28, 2016·Physical Chemistry Chemical Physics : PCCP·Eirik HjertenæsHenrik Koch
Nov 7, 2018·Physical Chemistry Chemical Physics : PCCP·Chen Qu, Joel M Bowman
Feb 9, 2019·Physical Chemistry Chemical Physics : PCCP·Haina Wang, Ryan P A Bettens
Mar 17, 2018·The Journal of Chemical Physics·Giovanni Di LibertoMichele Ceotto
Jul 10, 2019·The Journal of Physical Chemistry. a·Astrid BergeatChristian Naulin
Oct 19, 2021·The Journal of Physical Chemistry Letters·Apurba NandiJoel M Bowman

❮ 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.