Electronic states and spin-orbit splitting of lanthanum dimer

Yang Liu; Lu Wu; Chang Hua Zhang; Serge A. Krasnokutski; Dong Sheng Yang

doi:10.1063/1.3615505

Electronic states and spin-orbit splitting of lanthanum dimer

Yang Liu, Lu Wu, Chang Hua Zhang, Serge A. Krasnokutski, Dong Sheng Yang

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12 Scopus citations

Abstract

Lanthanum dimer (La₂) was studied by mass-analyzed threshold ionization (MATI) spectroscopy and a series of multi-configuration ab initio calculations. The MATI spectrum exhibits three band systems originating from ionization of the neutral ground electronic state, and each system shows vibrational frequencies of the neutral molecule and singly charged cation. The three ionization processes are La₂⁺ (a²Σ _g⁺) ← La₂ (X¹Σ _g⁺), La₂⁺ (b²Π _{3/2, u}) ← La₂ (X¹Σ_g ⁺), and La₂⁺ (b²Π _{1/2, u}) La₂ (X¹_g⁺), with the ionization energies of 39 046, 40 314, and 40 864cm^-1, respectively. The vibrational frequency of the X¹_g ⁺ state is 207cm^-1, and those of the a²Σ _g⁺, b²Π_{3/2, u} and b ²Π_{1/2, u} are 235.7, 242.2, and 240cm^-1. While X¹Σ_g⁺ is the ground state of the neutral molecule, a²Σ_g⁺ and b ²Π_u are calculated to be the excited states of the cation. The spin-orbit splitting in the b²Π_u ion is 550cm^-1. An X⁴Σ_g^- state of La₂⁺ was predicted by theory, but not observed by the experiment. The determination of a singlet ground state of La₂ shows that lanthanum behaves differently from scandium and yttrium.

Original language	English
Article number	034309
Journal	Journal of Chemical Physics
Volume	135
Issue number	3
DOIs	https://doi.org/10.1063/1.3615505
State	Published - Jul 21 2011

Bibliographical note

Funding Information:
We are grateful for the financial support from the National Science Foundation Division of Chemistry. We also acknowledge additional support from donors of the Petroleum Research Fund of the American Chemical Society and Kentucky Science and Engineering Foundation.

Funding

We are grateful for the financial support from the National Science Foundation Division of Chemistry. We also acknowledge additional support from donors of the Petroleum Research Fund of the American Chemical Society and Kentucky Science and Engineering Foundation.

Funders	Funder number
National Science Foundation Division of Chemistry
American Chemical Society Petroleum Research Fund
Kentucky Science and Engineering Foundation

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.3615505

Cite this

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title = "Electronic states and spin-orbit splitting of lanthanum dimer",

abstract = "Lanthanum dimer (La2) was studied by mass-analyzed threshold ionization (MATI) spectroscopy and a series of multi-configuration ab initio calculations. The MATI spectrum exhibits three band systems originating from ionization of the neutral ground electronic state, and each system shows vibrational frequencies of the neutral molecule and singly charged cation. The three ionization processes are La2+ (a2Σ g+) ← La2 (X1Σ g+), La2+ (b2Π 3/2, u) ← La2 (X1Σg +), and La2+ (b2Π 1/2, u) La2 (X1g+), with the ionization energies of 39 046, 40 314, and 40 864cm-1, respectively. The vibrational frequency of the X1g + state is 207cm-1, and those of the a2Σ g+, b2Π3/2, u and b 2Π1/2, u are 235.7, 242.2, and 240cm-1. While X1Σg+ is the ground state of the neutral molecule, a2Σg+ and b 2Πu are calculated to be the excited states of the cation. The spin-orbit splitting in the b2Πu ion is 550cm-1. An X4Σg- state of La2+ was predicted by theory, but not observed by the experiment. The determination of a singlet ground state of La2 shows that lanthanum behaves differently from scandium and yttrium.",

author = "Yang Liu and Lu Wu and Zhang, {Chang Hua} and Krasnokutski, {Serge A.} and Yang, {Dong Sheng}",

note = "Funding Information: We are grateful for the financial support from the National Science Foundation Division of Chemistry. We also acknowledge additional support from donors of the Petroleum Research Fund of the American Chemical Society and Kentucky Science and Engineering Foundation.",

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doi = "10.1063/1.3615505",

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AU - Wu, Lu

AU - Zhang, Chang Hua

AU - Krasnokutski, Serge A.

AU - Yang, Dong Sheng

N1 - Funding Information: We are grateful for the financial support from the National Science Foundation Division of Chemistry. We also acknowledge additional support from donors of the Petroleum Research Fund of the American Chemical Society and Kentucky Science and Engineering Foundation.

PY - 2011/7/21

Y1 - 2011/7/21

N2 - Lanthanum dimer (La2) was studied by mass-analyzed threshold ionization (MATI) spectroscopy and a series of multi-configuration ab initio calculations. The MATI spectrum exhibits three band systems originating from ionization of the neutral ground electronic state, and each system shows vibrational frequencies of the neutral molecule and singly charged cation. The three ionization processes are La2+ (a2Σ g+) ← La2 (X1Σ g+), La2+ (b2Π 3/2, u) ← La2 (X1Σg +), and La2+ (b2Π 1/2, u) La2 (X1g+), with the ionization energies of 39 046, 40 314, and 40 864cm-1, respectively. The vibrational frequency of the X1g + state is 207cm-1, and those of the a2Σ g+, b2Π3/2, u and b 2Π1/2, u are 235.7, 242.2, and 240cm-1. While X1Σg+ is the ground state of the neutral molecule, a2Σg+ and b 2Πu are calculated to be the excited states of the cation. The spin-orbit splitting in the b2Πu ion is 550cm-1. An X4Σg- state of La2+ was predicted by theory, but not observed by the experiment. The determination of a singlet ground state of La2 shows that lanthanum behaves differently from scandium and yttrium.

AB - Lanthanum dimer (La2) was studied by mass-analyzed threshold ionization (MATI) spectroscopy and a series of multi-configuration ab initio calculations. The MATI spectrum exhibits three band systems originating from ionization of the neutral ground electronic state, and each system shows vibrational frequencies of the neutral molecule and singly charged cation. The three ionization processes are La2+ (a2Σ g+) ← La2 (X1Σ g+), La2+ (b2Π 3/2, u) ← La2 (X1Σg +), and La2+ (b2Π 1/2, u) La2 (X1g+), with the ionization energies of 39 046, 40 314, and 40 864cm-1, respectively. The vibrational frequency of the X1g + state is 207cm-1, and those of the a2Σ g+, b2Π3/2, u and b 2Π1/2, u are 235.7, 242.2, and 240cm-1. While X1Σg+ is the ground state of the neutral molecule, a2Σg+ and b 2Πu are calculated to be the excited states of the cation. The spin-orbit splitting in the b2Πu ion is 550cm-1. An X4Σg- state of La2+ was predicted by theory, but not observed by the experiment. The determination of a singlet ground state of La2 shows that lanthanum behaves differently from scandium and yttrium.

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Electronic states and spin-orbit splitting of lanthanum dimer

Abstract

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