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Experimental and theoretical investigation of excited g-symmetry states of Cu2.

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Title: Experimental and theoretical investigation of excited g-symmetry states of Cu2.
Authors: Zhang, Q.1 (AUTHOR), Bornhauser, P.1 (AUTHOR), Knopp, G.1 (AUTHOR), Radi, P.P.1 (AUTHOR), Harmant, G.2 (AUTHOR), Marquardt, R.2 (AUTHOR) roberto.marquardt@unistra.fr
Source: Chemical Physics Letters. Sep2022, Vol. 803, pN.PAG-N.PAG. 1p.
Subjects: Excited states, Four-wave mixing, Ab-initio calculations, Isotopologues
Abstract: [Display omitted] • A new set of rovibronic terms for 63 Cu 2 and 63 Cu 65 Cu. • Application of two-color four-wave mixing spectroscopy at resolution ∼0.04 cm−1. • Tentative assignment of a new excited electronic state of gerade symmetry. • State-of-the-art ab initio calculations at the MRCI level of theory. A new set of rovibronic terms in the range between ∼ 37 000 and 39 000 cm - 1 is reported for the copper dimer isotopologues 63 Cu 2 and 63 Cu 65 Cu. These terms were measured by two-color four-wave mixing spectroscopy yielding rotationally resolved vibronic bands at a resolution ∼ 0.04 cm - 1 . The complex spectral structure is analyzed and a tentative assignment of a new electronic state of gerade symmetry named { 36.9 } 0 g + is proposed. The assignment is corroborated by ab initio calculations carried out at the multi-reference configuration interaction level of theory. [ABSTRACT FROM AUTHOR]
Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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  Data: Experimental and theoretical investigation of excited g-symmetry states of Cu2.
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  Data: <searchLink fieldCode="AR" term="%22Zhang%2C+Q%2E%22">Zhang, Q.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Bornhauser%2C+P%2E%22">Bornhauser, P.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Knopp%2C+G%2E%22">Knopp, G.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Radi%2C+P%2EP%2E%22">Radi, P.P.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Harmant%2C+G%2E%22">Harmant, G.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Marquardt%2C+R%2E%22">Marquardt, R.</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> roberto.marquardt@unistra.fr</i>
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  Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Sep2022, Vol. 803, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Excited+states%22">Excited states</searchLink><br /><searchLink fieldCode="DE" term="%22Four-wave+mixing%22">Four-wave mixing</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Isotopologues%22">Isotopologues</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: [Display omitted] • A new set of rovibronic terms for 63 Cu 2 and 63 Cu 65 Cu. • Application of two-color four-wave mixing spectroscopy at resolution ∼0.04 cm−1. • Tentative assignment of a new excited electronic state of gerade symmetry. • State-of-the-art ab initio calculations at the MRCI level of theory. A new set of rovibronic terms in the range between ∼ 37 000 and 39 000 cm - 1 is reported for the copper dimer isotopologues 63 Cu 2 and 63 Cu 65 Cu. These terms were measured by two-color four-wave mixing spectroscopy yielding rotationally resolved vibronic bands at a resolution ∼ 0.04 cm - 1 . The complex spectral structure is analyzed and a tentative assignment of a new electronic state of gerade symmetry named { 36.9 } 0 g + is proposed. The assignment is corroborated by ab initio calculations carried out at the multi-reference configuration interaction level of theory. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1016/j.cplett.2022.139822
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      – Code: eng
        Text: English
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      – SubjectFull: Excited states
        Type: general
      – SubjectFull: Four-wave mixing
        Type: general
      – SubjectFull: Ab-initio calculations
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      – SubjectFull: Isotopologues
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              Text: Sep2022
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