Ammonia-hydrogen bromide and ammonia-hydrogen iodide complexes: Anion photoelectron and ab initio studies

S. N. Eustis; A. Whiteside; D. Wang; M. Gutowski; K. H. Bowen

doi:10.1021/jp906238v

Ammonia-hydrogen bromide and ammonia-hydrogen iodide complexes: Anion photoelectron and ab initio studies

S. N. Eustis, A. Whiteside, D. Wang, M. Gutowski, K. H. Bowen

School of Engineering & Physical Sciences

Research output: Contribution to journal › Article › peer-review

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Abstract

The ammonia-hydrogen bromide and ammonia-hydrogen iodide, anionic heterodimers were studied by anion photoelectron spectroscopy. In complementary studies, these anions and their neutral counterparts were also investigated via ab initio theory at the coupled cluster level. In both systems, neutral NH ₃?HX dimers were predicted to be linear, hydrogen-bonded complexes, whereas their anionic dimers were found to be protontransferred species of the form, (NH₄+X-)-. Both experimentally measured and theoretically predicted vertical detachment energies (VDE) are in excellent agreement for both systems, with values for (NH₄+Br-)- being 0.65 and 0.67 eV, respectively, and values for (NH₄-I-)- being 0.77 and 0.81 eV, respectively. These systems are discussed in terms of our previous study of (NH₄-Cl-)-. © 2010 American Chemical Society.

Original language	English
Pages (from-to)	1357-1363
Number of pages	7
Journal	Journal of Physical Chemistry A
Volume	114
Issue number	3
DOIs	https://doi.org/10.1021/jp906238v
Publication status	Published - 2010

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title = "Ammonia-hydrogen bromide and ammonia-hydrogen iodide complexes: Anion photoelectron and ab initio studies",

abstract = "The ammonia-hydrogen bromide and ammonia-hydrogen iodide, anionic heterodimers were studied by anion photoelectron spectroscopy. In complementary studies, these anions and their neutral counterparts were also investigated via ab initio theory at the coupled cluster level. In both systems, neutral NH 3?HX dimers were predicted to be linear, hydrogen-bonded complexes, whereas their anionic dimers were found to be protontransferred species of the form, (NH4+X-)-. Both experimentally measured and theoretically predicted vertical detachment energies (VDE) are in excellent agreement for both systems, with values for (NH4+Br-)- being 0.65 and 0.67 eV, respectively, and values for (NH4-I-)- being 0.77 and 0.81 eV, respectively. These systems are discussed in terms of our previous study of (NH4-Cl-)-. {\textcopyright} 2010 American Chemical Society.",

author = "Eustis, {S. N.} and A. Whiteside and D. Wang and M. Gutowski and Bowen, {K. H.}",

year = "2010",

doi = "10.1021/jp906238v",

language = "English",

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TY - JOUR

T1 - Ammonia-hydrogen bromide and ammonia-hydrogen iodide complexes

T2 - Anion photoelectron and ab initio studies

AU - Eustis, S. N.

AU - Whiteside, A.

AU - Wang, D.

AU - Gutowski, M.

AU - Bowen, K. H.

PY - 2010

Y1 - 2010

N2 - The ammonia-hydrogen bromide and ammonia-hydrogen iodide, anionic heterodimers were studied by anion photoelectron spectroscopy. In complementary studies, these anions and their neutral counterparts were also investigated via ab initio theory at the coupled cluster level. In both systems, neutral NH 3?HX dimers were predicted to be linear, hydrogen-bonded complexes, whereas their anionic dimers were found to be protontransferred species of the form, (NH4+X-)-. Both experimentally measured and theoretically predicted vertical detachment energies (VDE) are in excellent agreement for both systems, with values for (NH4+Br-)- being 0.65 and 0.67 eV, respectively, and values for (NH4-I-)- being 0.77 and 0.81 eV, respectively. These systems are discussed in terms of our previous study of (NH4-Cl-)-. © 2010 American Chemical Society.

AB - The ammonia-hydrogen bromide and ammonia-hydrogen iodide, anionic heterodimers were studied by anion photoelectron spectroscopy. In complementary studies, these anions and their neutral counterparts were also investigated via ab initio theory at the coupled cluster level. In both systems, neutral NH 3?HX dimers were predicted to be linear, hydrogen-bonded complexes, whereas their anionic dimers were found to be protontransferred species of the form, (NH4+X-)-. Both experimentally measured and theoretically predicted vertical detachment energies (VDE) are in excellent agreement for both systems, with values for (NH4+Br-)- being 0.65 and 0.67 eV, respectively, and values for (NH4-I-)- being 0.77 and 0.81 eV, respectively. These systems are discussed in terms of our previous study of (NH4-Cl-)-. © 2010 American Chemical Society.

U2 - 10.1021/jp906238v

DO - 10.1021/jp906238v

M3 - Article

C2 - 20088615

SN - 1089-5639

VL - 114

SP - 1357

EP - 1363

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 3

ER -

Ammonia-hydrogen bromide and ammonia-hydrogen iodide complexes: Anion photoelectron and ab initio studies

Abstract

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