Electronic structure of Be2: Theoretical and experimental results

L. A. Kaledin; A. L. Kaledin; M. C. Heaven; V. E. Bondybey

doi:10.1016/S0166-1280(98)00425-4

Electronic structure of Be₂: Theoretical and experimental results

L. A. Kaledin, A. L. Kaledin, M. C. Heaven, V. E. Bondybey

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

48 Scopus citations

Abstract

Potential energy curves and electronic transition moments for Be₂ were calculated using MRSDCI and EOM coupled cluster levels of theory with a (12s6p3d2f1g)/[5s4p3d2f1g] basis set. The properties of low-lying singlet, triplet, and quintet states were predicted. MRSDCI results were found to be in agreement with experimental observations. Predictions for the B¹Σ(u)/⁺ -A'¹IIg transition were used to guide an experimental search for the A' state, which had not been observed previously. Low-lying electronic states of Be₂ were examined using laser excitation techniques. The dimer was formed by pulsed laser ablating Be vapor into a free-jet expansion. Dispersed fluorescence spectra were recorded following excitation of various vibrational levels of the B¹Σ(u)/⁺ state, and bands of the B¹Σ(u)/⁺ - A'¹II(g) transition were observed. The term energy (T(e) = 13711 ± 30 cm^- ¹) and vibrational interval (ΔG(1/2) = 726 ± 25 cm^-1) for the A' state were determined.

Original language	English
Pages (from-to)	177-186
Number of pages	10
Journal	Journal of Molecular Structure: THEOCHEM
Volume	461-462
DOIs	https://doi.org/10.1016/S0166-1280(98)00425-4
State	Published - 2 Apr 1999
Externally published	Yes

Keywords

Beryllium dimer
Electronic spectroscopy
Excited states
Potential energy curves
Transition dipoles

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10.1016/S0166-1280(98)00425-4

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@article{a774839bb41a438781d3fa7181ad1212,

title = "Electronic structure of Be2: Theoretical and experimental results",

abstract = "Potential energy curves and electronic transition moments for Be2 were calculated using MRSDCI and EOM coupled cluster levels of theory with a (12s6p3d2f1g)/[5s4p3d2f1g] basis set. The properties of low-lying singlet, triplet, and quintet states were predicted. MRSDCI results were found to be in agreement with experimental observations. Predictions for the B1Σ(u)/+ -A'1IIg transition were used to guide an experimental search for the A' state, which had not been observed previously. Low-lying electronic states of Be2 were examined using laser excitation techniques. The dimer was formed by pulsed laser ablating Be vapor into a free-jet expansion. Dispersed fluorescence spectra were recorded following excitation of various vibrational levels of the B1Σ(u)/+ state, and bands of the B1Σ(u)/+ - A'1II(g) transition were observed. The term energy (T(e) = 13711 ± 30 cm- 1) and vibrational interval (ΔG(1/2) = 726 ± 25 cm-1) for the A' state were determined.",

keywords = "Beryllium dimer, Electronic spectroscopy, Excited states, Potential energy curves, Transition dipoles",

author = "Kaledin, {L. A.} and Kaledin, {A. L.} and Heaven, {M. C.} and Bondybey, {V. E.}",

note = "Funding Information: We thank Professor J. Tellinghuisen for the programs used to calculate vibrational wavefunctions, 〈 v ′| υ 3 ( R ) μ 2 e ( R )| v ′〉 matrix elements and Franck–Condon factors. This work was performed under subcontract to Mission Research Corporation under Contract No. F19628-93-C-0186 with the Air Force Research Laboratory, and sponsored by the Air Force Office of Scientific Research under task no. 2303EP/PL007. ",

year = "1999",

month = apr,

day = "2",

doi = "10.1016/S0166-1280(98)00425-4",

language = "English",

volume = "461-462",

pages = "177--186",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

publisher = "Elsevier",

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TY - JOUR

T1 - Electronic structure of Be2

T2 - Theoretical and experimental results

AU - Kaledin, L. A.

AU - Kaledin, A. L.

AU - Heaven, M. C.

AU - Bondybey, V. E.

N1 - Funding Information: We thank Professor J. Tellinghuisen for the programs used to calculate vibrational wavefunctions, 〈 v ′| υ 3 ( R ) μ 2 e ( R )| v ′〉 matrix elements and Franck–Condon factors. This work was performed under subcontract to Mission Research Corporation under Contract No. F19628-93-C-0186 with the Air Force Research Laboratory, and sponsored by the Air Force Office of Scientific Research under task no. 2303EP/PL007.

PY - 1999/4/2

Y1 - 1999/4/2

N2 - Potential energy curves and electronic transition moments for Be2 were calculated using MRSDCI and EOM coupled cluster levels of theory with a (12s6p3d2f1g)/[5s4p3d2f1g] basis set. The properties of low-lying singlet, triplet, and quintet states were predicted. MRSDCI results were found to be in agreement with experimental observations. Predictions for the B1Σ(u)/+ -A'1IIg transition were used to guide an experimental search for the A' state, which had not been observed previously. Low-lying electronic states of Be2 were examined using laser excitation techniques. The dimer was formed by pulsed laser ablating Be vapor into a free-jet expansion. Dispersed fluorescence spectra were recorded following excitation of various vibrational levels of the B1Σ(u)/+ state, and bands of the B1Σ(u)/+ - A'1II(g) transition were observed. The term energy (T(e) = 13711 ± 30 cm- 1) and vibrational interval (ΔG(1/2) = 726 ± 25 cm-1) for the A' state were determined.

AB - Potential energy curves and electronic transition moments for Be2 were calculated using MRSDCI and EOM coupled cluster levels of theory with a (12s6p3d2f1g)/[5s4p3d2f1g] basis set. The properties of low-lying singlet, triplet, and quintet states were predicted. MRSDCI results were found to be in agreement with experimental observations. Predictions for the B1Σ(u)/+ -A'1IIg transition were used to guide an experimental search for the A' state, which had not been observed previously. Low-lying electronic states of Be2 were examined using laser excitation techniques. The dimer was formed by pulsed laser ablating Be vapor into a free-jet expansion. Dispersed fluorescence spectra were recorded following excitation of various vibrational levels of the B1Σ(u)/+ state, and bands of the B1Σ(u)/+ - A'1II(g) transition were observed. The term energy (T(e) = 13711 ± 30 cm- 1) and vibrational interval (ΔG(1/2) = 726 ± 25 cm-1) for the A' state were determined.

KW - Beryllium dimer

KW - Electronic spectroscopy

KW - Excited states

KW - Potential energy curves

KW - Transition dipoles

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U2 - 10.1016/S0166-1280(98)00425-4

DO - 10.1016/S0166-1280(98)00425-4

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VL - 461-462

SP - 177

EP - 186

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

ER -

Electronic structure of Be₂: Theoretical and experimental results

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