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Journal article
A theoretical study on the infrared signatures of proton-bound rare gas dimers (Rg-H+-Rg), Rg = {Ne, Ar, Kr, and Xe}
The Journal of chemical physics, Vol.150(12), 124305
03/28/2019
PMID: 30927880
Web of Science ID: WOS:000462914300020
Abstract
The infrared spectrum of proton-bound rare gas dimers has been extensively studied via matrix isolation spectroscopy. However, little attention has been paid on their spectrum in the gas phase. Most of the Rg(2)H(+) has not been detected outside the matrix environment. Recently, ArnH+ (n = 3-7) has been first detected in the gas-phase [D. C. McDonald et al., J. Chem. Phys. 145, 231101 (2016)]. In that work, anharmonic theory can reproduce the observed vibrational structure. In this paper, we extend the existing theory to examine the vibrational signatures of Rg(2)H(+), Rg = {Ne, Ar, Kr, and Xe}. The successive binding of Rg to H+ was investigated through the calculation of stepwise formation energies. It was found that this binding is anti-cooperative. High-level full-dimensional potential energy surfaces at the CCSD(T)/aug-cc-pVQZ//MP2/aug-cc-pVQZ were constructed and used in the anharmonic calculation via discrete variable representation. We found that the potential coupling between the symmetric and asymmetric Rg-H+ stretch (v(1) and v(3) respectively) causes a series of bright n(1)v(1) + v(3) progressions. From Ne2H+ to Xe2H+, an enhancement of intensities for these bands was observed. Published under license by AIP Publishing.
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- Title
- A theoretical study on the infrared signatures of proton-bound rare gas dimers (Rg-H+-Rg), Rg = {Ne, Ar, Kr, and Xe}
- Publication Details
- The Journal of chemical physics, Vol.150(12), 124305
- Resource Type
- Journal article
- Publisher
- AIP Publishing
- Number of pages
- 12
- Grant note
- Academia SinicaMinistry of Science and Technology (MOST) of Taiwan: MOST105-2113-M-001-006, MOST106-2113-M-001-005 Taiwan International Graduate Program (TIGP)MOST: MOST-103-2922-1-007-213
Various grants from Academia Sinica and the Ministry of Science and Technology (MOST) of Taiwan under (Nos. MOST105-2113-M-001-006 and MOST106-2113-M-001-005) financially supported this work. J.A.T. would like to thank the Taiwan International Graduate Program (TIGP) for scholarship and MOST for travel support (No. MOST-103-2922-1-007-213). Computational resources are supported in part by the National Center for High-Performance Computing (NCHC). We wish to thank Professor Michael A. Duncan, Dr. Kaito Takahashi, Professor Hsin-Yi Liao, and Dr. Kopin Liu for the fruitful discussions related to this project. We would like to express our gratitude to Mr. Jheng-Wei Li for the DVR scanner and Dr. Masato Morita for the DVR solver.
- Copyright
- Rights managed by AIP Publishing.
- Identifiers
- WOS:000462914300020; 99381548018406600
- Academic Unit
- Chemistry; Hal Marcus College of Science and Engineering
- Language
- English