The Jahn-Teller effect in CH3Cl+(X̃2E): a combined high-resolution experimental measurement and ab initio theoretical study

The Journal of Chemical Physics
Zhuo ShaoMyung Soo Kim

Abstract

The energy levels of CH(3)Cl(+)X̃(2)E showing strong spin-vibronic coupling effect (Jahn-Teller effect) have been measured up to 3500 cm(-1) above the ground vibrational state using one-photon zero-kinetic energy photoelectron and mass-analyzed threshold ionization spectroscopic method. Theoretical calculations have been also performed to calculate the spin-vibronic energy levels using a diabatic model and ab initio adiabatic potential energy surfaces (PESs). In the theoretical calculations the diabatic potential energy surfaces are expanded by the Taylor expansions up to the fourth-order including the multimode vibronic interactions. The calculated spin-orbit energy splitting (224.6 cm(-1)) for the ground vibrational state is in good agreement with the experimental data (219 ± 3 cm(-1)), which indicates that the Jahn-Teller and the spin-orbit coupling have been properly described in the theoretical model near the zero-point energy level. Based on the assignments predicted by the theoretical calculations, the experimentally measured energy levels were fitted to those from the diabatic model by optimizing the main spectroscopic parameters. The PESs from the ab initio calculations at the level of CASPT2/vq(t)z were thus compared ...Continue Reading

References

Apr 25, 2002·Annual Review of Physical Chemistry·Cheuk-Yiu Ng
Apr 14, 2007·The Journal of Chemical Physics·John F Stanton
May 2, 2007·The Journal of Physical Chemistry. a·Aleksandr V Marenich, James E Boggs
May 26, 2010·Physical Chemistry Chemical Physics : PCCP·Jayashree Nagesh, Edwin L Sibert

❮ Previous
Next ❯

Citations

Jul 5, 2013·The Journal of Chemical Physics·Zhuo Shao, Yuxiang Mo
Apr 3, 2016·The Journal of Chemical Physics·Michael H PalmerKirk A Peterson
May 17, 2015·The Journal of Chemical Physics·Terrance CoddTerry A Miller
Jun 3, 2016·The Journal of Chemical Physics·Michael H PalmerKirk A Peterson
Apr 25, 2018·Physical Chemistry Chemical Physics : PCCP·Riley J HickmanTao Zeng
Jun 11, 2021·Journal of Chemical Theory and Computation·James BrownTao Zeng
Sep 11, 2014·The Journal of Physical Chemistry. a·Swarnendu BhattacharyyaWolfgang Domcke
Jul 21, 2017·The Journal of Physical Chemistry. a·Xiaofeng TangLaurent Nahon

❮ Previous
Next ❯

Software Mentioned

ZEKE
MOLPRO
CAS

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.