Spectroscopic characterization of Be 2+ X2 σu+ and the ionization energy of Be2

Ivan O. Antonov; Beau J. Barker; Vladimir E. Bondybey; Michael C. Heaven

doi:10.1063/1.3472977

Spectroscopic characterization of Be ₂⁺ X² σ_u⁺ and the ionization energy of Be₂

Ivan O. Antonov
, Beau J. Barker
, Vladimir E. Bondybey
, Michael C. Heaven

Materials and Fuels Complex

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

27 Scopus citations

Abstract

Rotationally resolved spectra for Be ₂⁺ have been recorded using the pulsed-field ionization zero kinetic energy photoelectron technique. Vibrational levels in the range ν⁺ =0-6 were observed. The rotational selection rules confirmed that the ground state is ² σ_u⁺, resulting from the removal of an electron from the σ_u antibonding orbital of Be₂. The bond energy and equilibrium distance for Be ₂⁺ were found to be D _e⁺ =16 438 (5) cm^-1 and R_e ⁺ =2.211 (8) Å. The ionization energy for Be₂ [59 824 (2) cm^-1] was also refined by these measurements. Comparisons with high-level theoretical results indicate that the bonding in Be ₂⁺ is adequately described by multi reference singles and doubles configuration interaction (MRDCI) calculations that employ moderate to large scale basis sets.

Original language	English
Article number	074309
Journal	Journal of Chemical Physics
Volume	133
Issue number	7
DOIs	https://doi.org/10.1063/1.3472977
State	Published - Aug 21 2010

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@article{0d32dce2ae0340a1894daa670fb97c8e,

title = "Spectroscopic characterization of Be 2+ X2 σu+ and the ionization energy of Be2",

abstract = "Rotationally resolved spectra for Be 2+ have been recorded using the pulsed-field ionization zero kinetic energy photoelectron technique. Vibrational levels in the range ν+ =0-6 were observed. The rotational selection rules confirmed that the ground state is 2 σu+, resulting from the removal of an electron from the σu antibonding orbital of Be2. The bond energy and equilibrium distance for Be 2+ were found to be D e+ =16 438 (5) cm-1 and Re + =2.211 (8) {\AA}. The ionization energy for Be2 [59 824 (2) cm-1] was also refined by these measurements. Comparisons with high-level theoretical results indicate that the bonding in Be 2+ is adequately described by multi reference singles and doubles configuration interaction (MRDCI) calculations that employ moderate to large scale basis sets.",

author = "Antonov, \{Ivan O.\} and Barker, \{Beau J.\} and Bondybey, \{Vladimir E.\} and Heaven, \{Michael C.\}",

note = "Funding Information: We are grateful for the financial support of this work provided by the National Science Foundation (Grant No. CHE-0518094). V.E.B. thanks Die Deutsche Forschungsgemeinschaft for partial support of his visit to Emory University.",

year = "2010",

month = aug,

day = "21",

doi = "10.1063/1.3472977",

language = "English",

volume = "133",

journal = "Journal of Chemical Physics",

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T1 - Spectroscopic characterization of Be 2+ X2 σu+ and the ionization energy of Be2

AU - Antonov, Ivan O.

AU - Barker, Beau J.

AU - Bondybey, Vladimir E.

AU - Heaven, Michael C.

N1 - Funding Information: We are grateful for the financial support of this work provided by the National Science Foundation (Grant No. CHE-0518094). V.E.B. thanks Die Deutsche Forschungsgemeinschaft for partial support of his visit to Emory University.

PY - 2010/8/21

Y1 - 2010/8/21

N2 - Rotationally resolved spectra for Be 2+ have been recorded using the pulsed-field ionization zero kinetic energy photoelectron technique. Vibrational levels in the range ν+ =0-6 were observed. The rotational selection rules confirmed that the ground state is 2 σu+, resulting from the removal of an electron from the σu antibonding orbital of Be2. The bond energy and equilibrium distance for Be 2+ were found to be D e+ =16 438 (5) cm-1 and Re + =2.211 (8) Å. The ionization energy for Be2 [59 824 (2) cm-1] was also refined by these measurements. Comparisons with high-level theoretical results indicate that the bonding in Be 2+ is adequately described by multi reference singles and doubles configuration interaction (MRDCI) calculations that employ moderate to large scale basis sets.

AB - Rotationally resolved spectra for Be 2+ have been recorded using the pulsed-field ionization zero kinetic energy photoelectron technique. Vibrational levels in the range ν+ =0-6 were observed. The rotational selection rules confirmed that the ground state is 2 σu+, resulting from the removal of an electron from the σu antibonding orbital of Be2. The bond energy and equilibrium distance for Be 2+ were found to be D e+ =16 438 (5) cm-1 and Re + =2.211 (8) Å. The ionization energy for Be2 [59 824 (2) cm-1] was also refined by these measurements. Comparisons with high-level theoretical results indicate that the bonding in Be 2+ is adequately described by multi reference singles and doubles configuration interaction (MRDCI) calculations that employ moderate to large scale basis sets.

UR - https://www.scopus.com/pages/publications/77956093612

U2 - 10.1063/1.3472977

DO - 10.1063/1.3472977

M3 - Article

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AN - SCOPUS:77956093612

SN - 0021-9606

VL - 133

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 7

M1 - 074309

ER -

Spectroscopic characterization of Be ₂⁺ X² σ_u⁺ and the ionization energy of Be₂

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