標題: Infrared spectra and anharmonic coupling of proton-bound nitrogen dimers N-2-H+-N-2, N-2-D+-N-2, and N-15(2)-H+-N-15(2) in solid para-hydrogen
作者: Liao, Hsin-Yi
Tsuge, Masashi
Tan, Jake A.
Kuo, Jer-Lai
Lee, Yuan-Pern
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 21-Aug-2017
摘要: The proton-bound nitrogen dimer, N-2-H+-N-2, and its isotopologues were investigated by means of vibrational spectroscopy. These species were produced upon electron bombardment of mixtures of N-2 (or N-15(2)) and para-hydrogen (p-H-2) or normal-D-2 (n-D-2) during deposition at 3.2 K. Reduced-dimension anharmonic vibrational Schrodinger equations were constructed to account for the strong anharmonic effects in these protonated species. The fundamental lines of proton motions in N-2-H+-N-2 were observed at 715.0 (NH+N antisymmetric stretch, nu(4)), 1129.6 (NH+N bend, nu(6)), and 2352.7 (antisymmetric NN/NN stretch, nu(3)) 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 n nu(2) + n4 (n = 1 and 2) according to theoretical calculations; nu(2) is the N-2 ... N-2 stretching mode. For N-15(2)-H+-N-15(2) in solid p-H-2, the corresponding major lines were observed at 710.0 (nu(4)), 1016.7 (nu(2) + nu(4)), 1124.3 (nu(6)), 1384.8 (2 nu(2) + nu(4)), and 2274.9 (nu(3)) cm(-1). For N-2-D+-N-2 in solid n-D-2, the corresponding major lines were observed at 494.0 (nu(4)), 840.7 (nu(2) + nu(4)), 825.5 (nu(6)), and 2356.2 (nu(3)) cm(-1). In addition, two lines at 762.0 (weak) and 808.3 cm(-1) were tentatively assigned to be some modes of N-2-H+-N-2 perturbed or activated by a third N-2 near the proton.
URI: http://dx.doi.org/10.1039/c7cp03847j
http://hdl.handle.net/11536/145930
ISSN: 1463-9076
DOI: 10.1039/c7cp03847j
期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume: 19
起始頁: 20484
結束頁: 20492
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