A full-dimensional potential energy surface and quantum dynamics of inelastic collision process for H2 -HF

The Journal of Chemical Physics
Dongzheng YangDaiqian Xie

Abstract

A full-dimensional ab initio potential energy surface for the H2-HF van der Waals complex was constructed by employing the coupled-cluster singles and doubles with noniterative inclusion of connected triples with augmented correlation-consistent polarised valence quadruple-zeta basis set plus bond functions. Using the improved coupled-states approximation including the nearest neighbor Coriolis couplings, we calculated the state-to-state scattering dynamics for pure rotational and ro-vibrational energy transfer processes. For pure rotational energy transfer, our results showed a different dynamical behavior for para-H2 and ortho-H2 in collision with hydrogen fluoride (HF), which is consistent with the previous study. Interestingly, some strong resonant peaks were presented in the cross sections for ro-vibrational energy transfer. In addition, the calculated vibrational-resolved rate constant is in agreement with the experimental results reported by Bott et al. These dynamics data can be further applied to the numerical simulation of HF chemical lasers.

References

Jan 1, 1994·IEEE Transactions on Neural Networks·M T Hagan, M B Menhaj
Dec 3, 2008·The Journal of Chemical Physics·G GuillonPh Halvick
Sep 15, 2011·Physical Chemistry Chemical Physics : PCCP·Jörg Behler
Jul 26, 2013·The Journal of Chemical Physics·Lecheng WangPierre-Nicholas Roy
Aug 10, 2013·The Journal of Chemical Physics·Bin Jiang, Hua Guo
Jan 24, 2014·Nature Chemistry·Meryem TiznitiIan R Sims
Jan 12, 2010·Journal of Chemical Theory and Computation·Zhen Xie, Joel M Bowman
Jul 28, 2016·The Journal of Chemical Physics·Benhui YangP C Stancil
Dec 18, 2016·The Journal of Chemical Physics·Benhui YangR C Forrey

❮ Previous
Next ❯

Citations

Oct 12, 2018·Journal of Computational Chemistry·Dongzheng YangDaiqian Xie
Sep 10, 2018·The Journal of Chemical Physics·Jing HuangDaiqian Xie
Jul 4, 2019·The Journal of Physical Chemistry. a·Qian YaoHua Guo
Dec 31, 2020·The Journal of Physical Chemistry. a·Qiong LiuDaiqian Xie

❮ 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.