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Journal article
Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N2H+Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.127(28), pp.5805-5814
07/20/2023
PMID: 37418837
Web of Science ID: WOS:001024810200001
Abstract
The diazenylium ion (N2H+) is a ubiquitous ion in dense molecular clouds. This ion is often used as a dense gas tracer in outer space. Most of the previous works on diazenylium ion have focused on the shared-proton stretch band, νH+ . In this work, we have performed reduced-dimensional calculations to investigate the vibrational structure of N2H+Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}. We demonstrate a few interesting things about this system. First, the vibrational coupling in N2H+ can be tuned to switch on interesting anharmonic effects such as Fermi resonance or combination bands by tagging it with different noble gases. Second, a comparison of the vibrational spectrum from N2H+He to N2H+Rn shows that the νH+ can be swept from an “Eigen-like” to a “Zundel-like” limiting case. Anharmonic calculations were performed using a multilevel approach, which utilized the MP2 and CCSD(T) levels of theories. Binding energies for the elimination of Ng in N2H+Ng are also reported.
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Details
- Title
- Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N2H+Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}
- Publication Details
- The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.127(28), pp.5805-5814
- Resource Type
- Journal article
- Publisher
- American Chemical Society
- Number of pages
- 10
- Grant note
- Academia SinicaMinistry of Science and Technology (MOST) of Taiwan: MOST105-2113-M-001-006, MOST106-2113-M-001-005, MOST106-2113-M-152-001, MOST107-2113-M-152-001, MOST107-2628-M-001-002-MY4, MOST109-2639-M-009-001-ASP, MOST109-2113-M-001-040, MOST108-2113-M-001-028-MY3 MOST: MOST108-2811-M-001-562, MOST109-2811-M-001-612, MOST110-2811-M-001-523 Institute of Atomic and Molecular Sciences (IAMS) of Academia SinicaTaiwan International Graduate Program (TIGP) of Academia SinicaNational Center for High-Performance Computing (NCHC) of Taiwan
Various grants from Academia Sinica and the Ministry of Science and Technology (MOST) of Taiwan (Grant Nos. MOST105-2113-M-001-006, MOST106-2113-M-001-005, MOST106-2113-M-152-001, MOST107-2113-M-152-001, MOST107-2628-M-001-002-MY4, MOST109-2639-M-009-001-ASP, MOST109-2113-M-001-040, and MOST108-2113-M-001-028-MY3) financially supported this work. J.A.T. would like to thank the MOST for the independent postdoctoral fellowship (MOST108-2811-M-001-562 and MOST109-2811-M-001-612), research scholar fellowship (MOST109-2811-M-001-612 and MOST110-2811-M-001-523), and the Institute of Atomic and Molecular Sciences (IAMS) of Academia Sinica for the IAMS Junior Fellowship. R.F.B. would like to thank the Taiwan International Graduate Program (TIGP) of Academia Sinica for a scholarship. Computational resources are partly supported by the Academia Sinica and the National Center for High-Performance Computing (NCHC) of Taiwan. The authors wish to thank Dr. Qian-Rui Huang for the nMR scanner and DVR solver.
- Copyright
- © 2023 American Chemical Society
- Identifiers
- WOS:001024810200001; 99381548017406600
- Academic Unit
- Chemistry; Hal Marcus College of Science and Engineering
- Language
- English