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Journal article
Infrared spectra and anharmonic coupling of proton-bound nitrogen dimers N 2 –H + –N 2 , N 2 –D + –N 2 , and 15 N 2 –H + – 15 N 2 in solid para-hydrogen
Physical chemistry chemical physics : PCCP, Vol.19(31), pp.20484-20492
08/09/2017
PMID: 28752865
Web of Science ID: WOS:000407763700018
Abstract
The proton-bound nitrogen dimer, N2–H+–N2, and its isotopologues were investigated by means of vibrational spectroscopy. These species were produced upon electron bombardment of mixtures of N2 (or 15N2) and para-hydrogen (p-H2) or normal-D2 (n-D2) during deposition at 3.2 K. Reduced-dimension anharmonic vibrational Schrödinger equations were constructed to account for the strong anharmonic effects in these protonated species. The fundamental lines of proton motions in N2–H+–N2 were observed at 715.0 (NH+N antisymmetric stretch, ν4), 1129.6 (NH+N bend, ν6), and 2352.7 (antisymmetric NN/NN stretch, ν3) cm−1, in agreement with values of 763, 1144, and 2423 cm−1 predicted with anharmonic calculations using the discrete-variable representation (DVR) method at the CCSD/aug-cc-pVDZ level. The lines at 1030.2 and 1395.5 cm−1 were assigned to combination bands involving nν2 + ν4 (n = 1 and 2) according to theoretical calculations; ν2 is the N2⋯N2 stretching mode. For 15N2–H+–15N2 in solid p-H2, the corresponding major lines were observed at 710.0 (ν4), 1016.7 (ν2 + ν4), 1124.3 (ν6), 1384.8 (2ν2 + ν4), and 2274.9 (ν3) cm−1. For N2–D+–N2 in solid n-D2, the corresponding major lines were observed at 494.0 (ν4), 840.7 (ν2 + ν4), 825.5 (ν6), and 2356.2 (ν3) cm−1. In addition, two lines at 762.0 (weak) and 808.3 cm−1 were tentatively assigned to be some modes of N2–H+–N2 perturbed or activated by a third N2 near the proton.
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- Title
- Infrared spectra and anharmonic coupling of proton-bound nitrogen dimers N 2 –H + –N 2 , N 2 –D + –N 2 , and 15 N 2 –H + – 15 N 2 in solid para-hydrogen
- Publication Details
- Physical chemistry chemical physics : PCCP, Vol.19(31), pp.20484-20492
- Resource Type
- Journal article
- Publisher
- Royal Society of Chemistry
- Number of pages
- 9
- Grant note
- Ministry of Science and Technology, Taiwan: MOST105-2745-M-009-001-ASP Ministry of Education, TaiwanAcademia Sinica: 105-1-1-07-13
The Ministry of Science and Technology, Taiwan (Grant No. MOST105-2745-M-009-001-ASP), and the Ministry of Education, Taiwan ("Aim for the Top University Plan'' of National Chiao Tung University), supported this work. H.-Y. Liao thanks the 2016 Short-term Domestic Visiting Scholars Grant from Academia Sinica (Contract Number: 105-1-1-07-13). Computational resources are supported by the Academia Sinica. We express our gratitude to Jheng-Wei Li for the DVR scanner and Dr. Masato Morita for the DVR solver. We are also grateful to Prof. Michael A. Duncan for providing the experimental spectrum of Ar-(N2)2H+ and Ar-(N2)2D+.
- Identifiers
- WOS:000407763700018; 99381548018606600
- Academic Unit
- Chemistry; Hal Marcus College of Science and Engineering
- Language
- English