Experimental and theoretical study of the B–Ne nonbonding interaction: The free-bound <i>B</i> 2Σ+–<i>X</i> 2Π electronic transition

Yang, Xin; Hwang, Eunsook S.; Dagdigian, Paul J.; Yang, Moonbong; Alexander, Millard H.

doi:10.1063/1.470514

“…37 B-Ne, 38 and B-H 2 39 4 6 interaction potentials, and on B/Ar 4 7 4 9 and B/H 2 50 ' 5 1 clusters and solids. We note gratefully that these results have been obtained primarily by other HEDM Program participants.…”

Section: Introductionmentioning

confidence: 95%

Electronic Spectroscopy of B Atoms and B2 Molecules Isolated in Para-H2, Normal-D2, Ne, Ar, Kr, and Xe Matrices

Tam¹,

Macler²,

DeRose³

et al. 2000

1

4

0

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Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing this collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing this burden to Department of Defense, Washington Headquarters Services, Directorate for Information ABSTRACTWe report spectroscopic observations on B atoms isolated in cryogenic parahydrogen (pH 2 ), normal deuterium (nD 2 ), Ne, Ar, Kr, and Xe matrices, and of B 2 molecules in Ne, Ar, Kr, and Xe matrices. The 2s 2 3s( 2 S) *--2s 2 2p( 2 P) B atom Rydberg absorption suffers large gas-tomatrix blue shifts, increasing from +3000 to +7000 cm-1 in the host sequence: Xe < Kr < Ar t Ne z nD 2 t pH 2 . Much smaller shifts are observed for the 2s2p 2 ( 2 D) +-2s 2 2p( 2 P) B atom coreto-valence transition. We assign pairs-of absorption peaks spaced by • 10 nm in the 315 to 355,*4 -------)egion to the B 2 (A 3Z," < X 3 Zg-) Douglas-Herzberg transition. We assign a much weaker 1•q'i,# progression in the 260 to 300 nrm region to the B 2 (2) l' --X + Z transition. We report a nove progression of strong peaks in the 180 to 200 nm region which we suspect may be due to B 2 molecules, but which remains unassigned. Ultraviolet (UV) absorption spectra of B/pH 2 solids show two strong peaks at 216.6 and 208.9 nm, which we assign to the matrix perturbed 2s 2 3s( 2 S) +-2s22p( 2 P) and 2s2p 2 ( 2 D) <-2s 2 2p( 2 P) B atom absorptions, respectively. This assignment is

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“…35 Our improved comprehension of the spectroscopy of B atom doped cryogenic solids was made possible by experimental and theoretical results on the B-Ar, 36 ' 37 B-Ne, 38 and B-H 2 39 4 6 interaction potentials, and on B/Ar 4 7 4 9 and B/H 2 50 ' 5 1 clusters and solids. We note gratefully that these results have been obtained primarily by other HEDM Program participants.…”

Section: Introductionmentioning

confidence: 99%

Electronic spectroscopy of B atoms and B2 molecules isolated in para-H2, normal-D2, Ne, Ar, Kr, and Xe matrices

Tam

¹

,

Macler

²

,

DeRose

³

et al. 2000

The Journal of Chemical Physics

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Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing this collection of information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing this burden to Department of Defense, Washington Headquarters Services, Directorate for Information ABSTRACTWe report spectroscopic observations on B atoms isolated in cryogenic parahydrogen (pH 2 ), normal deuterium (nD 2 ), Ne, Ar, Kr, and Xe matrices, and of B 2 molecules in Ne, Ar, Kr, and Xe matrices. The 2s 2 3s( 2 S) *--2s 2 2p( 2 P) B atom Rydberg absorption suffers large gas-tomatrix blue shifts, increasing from +3000 to +7000 cm-1 in the host sequence: Xe < Kr < Ar t Ne z nD 2 t pH 2 . Much smaller shifts are observed for the 2s2p 2 ( 2 D) +-2s 2 2p( 2 P) B atom coreto-valence transition. We assign pairs-of absorption peaks spaced by • 10 nm in the 315 to 355,*4 -------)egion to the B 2 (A 3Z," < X 3 Zg-) Douglas-Herzberg transition. We assign a much weaker 1•q'i,# progression in the 260 to 300 nrm region to the B 2 (2) l' --X + Z transition. We report a nove progression of strong peaks in the 180 to 200 nm region which we suspect may be due to B 2 molecules, but which remains unassigned. Ultraviolet (UV) absorption spectra of B/pH 2 solids show two strong peaks at 216.6 and 208.9 nm, which we assign to the matrix perturbed 2s 2 3s( 2 S) +-2s22p( 2 P) and 2s2p 2 ( 2 D) <-2s 2 2p( 2 P) B atom absorptions, respectively. This assignment is

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“…5 With the help of electronic structure calculations, this spectrum was simulated, and the unstructured nature of the transition was shown to be due to the purely repulsive nature of the BNe(B 2 Σ + ) potential energy curve. 5 The spectrum of the BAr B 2 Σ + -X 2 Π transition displays rotationally resolved bands in the red portion of the spectrum and several unresolved features to the blue. The potential energy curve for the BAr(B 2 Σ + ) possesses a deep inner well [D 0 ' ≈ 1010 cm -1 ] and a shallow outer well, with an intervening barrier.…”

Section: Introductionmentioning

confidence: 99%

A collaborative theoretical and experimental study of the structure and electronic excitation spectrum of the Bar and Bar2 complexes

Alexander

¹

,

Walton

²

,

Yang

³

et al. 1997

The Journal of Chemical Physics

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We report the investigation of the 3s ← 2p transition in the BAr 2 cluster. In a supersonic expansion of B atoms entrained in Ar, at high beam source backing pressures we observe several features in the fluorescence excitation spectrum which cannot be assigned to the BAr diatom. Using BAr(X, B) potential energy curves which reproduce our experimental observations on this molecule and an Ar-Ar interaction potential, we employ a pairwise additive model, along with variational and diffusion Monte-Carlo treatments of the nuclear motion, to determine the lowest vibrational state of the BAr 2 cluster. A subsequent simulation of the fluorescence excitation spectrum reproduces nearly quantitatively the strongest feature in our experimental spectrum not assignable to BAr.Because of the barrier in the BAr(B 2 Σ + ) potential energy curve, the 3s ← 2p transition in the BAr 2 is predicted to have an asymmetric profile, as is found experimentally.

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Experimental and theoretical study of the B–Ne nonbonding interaction: The free-bound B 2Σ+–X 2Π electronic transition

Cited by 36 publications

References 39 publications

Electronic Spectroscopy of B Atoms and B2 Molecules Isolated in Para-H2, Normal-D2, Ne, Ar, Kr, and Xe Matrices

Electronic Spectroscopy of B Atoms and B2 Molecules Isolated in Para-H2, Normal-D2, Ne, Ar, Kr, and Xe Matrices

Electronic spectroscopy of B atoms and B2 molecules isolated in para-H2, normal-D2, Ne, Ar, Kr, and Xe matrices

A collaborative theoretical and experimental study of the structure and electronic excitation spectrum of the Bar and Bar2 complexes

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