The ground electronic state of B2

Research output: Contribution to journalArticle

52 Citations (Scopus)

Abstract

An accurate ab initio configuration interaction calculation has established that the ground electronic state of B2 is of 3Σ g - symmetry, and that the Douglas-Herzberg emission system near 3200 Å is due to transitions from the second 3Σ u - state to the X 3Σg - state. The lowest 5Σu - state, suggested by previous calculations as the ground state, is found to lie about 1300 cm-1 above the X 3Σg - state. The assignment of the Douglas-Herzberg transition is based on the close agreement between calculated and observed molecular constants which, with observed values in parentheses, are Re,( 3Σg -)=1.622(1.590) Å, ωe(3Σg -)=988.5(1035.2) cm-1, Re(23Σu -)=1.660(1.625)Å, ωe(23Σ u -)=884.5(929.3) cm-1, and Te(2 3Σu -)=31438(30546.1) cm-1. Further support for this assignment is seen in the close agreement between calculated and observed isotope shifts and intensity distributions. An explanation is given for why the 1 3Σu --X 3Σg - transition has not been observed.

Original languageEnglish
Pages (from-to)2902-2910
Number of pages9
JournalJournal of Chemical Physics
Volume68
Issue number6
Publication statusPublished - 1978

Fingerprint

Electronic states
electronics
Isotopes
Ground state
isotope effect
configuration interaction
ground state
symmetry

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

The ground electronic state of B2 . / Dupuis, Michel; Liu, B.

In: Journal of Chemical Physics, Vol. 68, No. 6, 1978, p. 2902-2910.

Research output: Contribution to journalArticle

Dupuis, M & Liu, B 1978, 'The ground electronic state of B2 ', Journal of Chemical Physics, vol. 68, no. 6, pp. 2902-2910.
Dupuis, Michel ; Liu, B. / The ground electronic state of B2 . In: Journal of Chemical Physics. 1978 ; Vol. 68, No. 6. pp. 2902-2910.
@article{fcc916e3597445ef99d601c9e29e2c11,
title = "The ground electronic state of B2",
abstract = "An accurate ab initio configuration interaction calculation has established that the ground electronic state of B2 is of 3Σ g - symmetry, and that the Douglas-Herzberg emission system near 3200 {\AA} is due to transitions from the second 3Σ u - state to the X 3Σg - state. The lowest 5Σu - state, suggested by previous calculations as the ground state, is found to lie about 1300 cm-1 above the X 3Σg - state. The assignment of the Douglas-Herzberg transition is based on the close agreement between calculated and observed molecular constants which, with observed values in parentheses, are Re,( 3Σg -)=1.622(1.590) {\AA}, ωe(3Σg -)=988.5(1035.2) cm-1, Re(23Σu -)=1.660(1.625){\AA}, ωe(23Σ u -)=884.5(929.3) cm-1, and Te(2 3Σu -)=31438(30546.1) cm-1. Further support for this assignment is seen in the close agreement between calculated and observed isotope shifts and intensity distributions. An explanation is given for why the 1 3Σu --X 3Σg - transition has not been observed.",
author = "Michel Dupuis and B. Liu",
year = "1978",
language = "English",
volume = "68",
pages = "2902--2910",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "6",

}

TY - JOUR

T1 - The ground electronic state of B2

AU - Dupuis, Michel

AU - Liu, B.

PY - 1978

Y1 - 1978

N2 - An accurate ab initio configuration interaction calculation has established that the ground electronic state of B2 is of 3Σ g - symmetry, and that the Douglas-Herzberg emission system near 3200 Å is due to transitions from the second 3Σ u - state to the X 3Σg - state. The lowest 5Σu - state, suggested by previous calculations as the ground state, is found to lie about 1300 cm-1 above the X 3Σg - state. The assignment of the Douglas-Herzberg transition is based on the close agreement between calculated and observed molecular constants which, with observed values in parentheses, are Re,( 3Σg -)=1.622(1.590) Å, ωe(3Σg -)=988.5(1035.2) cm-1, Re(23Σu -)=1.660(1.625)Å, ωe(23Σ u -)=884.5(929.3) cm-1, and Te(2 3Σu -)=31438(30546.1) cm-1. Further support for this assignment is seen in the close agreement between calculated and observed isotope shifts and intensity distributions. An explanation is given for why the 1 3Σu --X 3Σg - transition has not been observed.

AB - An accurate ab initio configuration interaction calculation has established that the ground electronic state of B2 is of 3Σ g - symmetry, and that the Douglas-Herzberg emission system near 3200 Å is due to transitions from the second 3Σ u - state to the X 3Σg - state. The lowest 5Σu - state, suggested by previous calculations as the ground state, is found to lie about 1300 cm-1 above the X 3Σg - state. The assignment of the Douglas-Herzberg transition is based on the close agreement between calculated and observed molecular constants which, with observed values in parentheses, are Re,( 3Σg -)=1.622(1.590) Å, ωe(3Σg -)=988.5(1035.2) cm-1, Re(23Σu -)=1.660(1.625)Å, ωe(23Σ u -)=884.5(929.3) cm-1, and Te(2 3Σu -)=31438(30546.1) cm-1. Further support for this assignment is seen in the close agreement between calculated and observed isotope shifts and intensity distributions. An explanation is given for why the 1 3Σu --X 3Σg - transition has not been observed.

UR - http://www.scopus.com/inward/record.url?scp=0001650828&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001650828&partnerID=8YFLogxK

M3 - Article

VL - 68

SP - 2902

EP - 2910

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 6

ER -