Optical Stark spectroscopy of the (000)← (000) system of barium monohydroxide, BaOH

Frey, Sarah E.; Steimle, Timothy C.

doi:10.1016/j.cplett.2011.06.070

Chemical Physics Letters

2011

DOI: 10.1016/j.cplett.2011.06.070

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Optical Stark spectroscopy of the (000)← (000) system of barium monohydroxide, BaOH

Sarah E. Frey¹,

Timothy C. Steimle²

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Cited by 4 publications

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Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity

2012

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Geometries, vibrational frequencies, vertical and adiabatic excitation energies, dipole moments and dipole polarizabilities of the ground and the three lowest electronic excited states, S₁(n, π*), T₁(n, π*), and T₂(π, π*) of the 2-cyclopenten-1-one molecule (2CP) were calculated at the CCSD and CCSD(T) levels of approximation. Our results indicate that two triplets T₁(n, π*) and T₂(π, π*) are lying very close each to other, while the singlet S₁(n, π*) is well above them. There are dramatic changes in dipole moments for (n, π*) excited states in respect to the ground state. On the other hand the T₂(π, π*) state has a similar dipole moment as the ground state. These changes can be interpreted within the MO picture using electrostatic potential maps and changes in model IR spectra. Our CCSD(T) dipole moment data for the ground state and almost isoenergetic triplets T₁(n, π*) and T₂(π, π*) are 1.469 a.u., 0.551 a.u., and 1.124 a.u., respectively. Dipole polarizabilities of investigated excited states are much less affected by electron excitations than dipole moments. These are the first dipole moment and polarizability data of 2CP in the literature. The changes of molecular properties upon excitation to S₁(n, π*) and T₁(n, π*) correlate with the experimental data on the biological activity of 2CP related to the α, β-unsaturated carbonyl group.

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Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity

2012

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Investigating the electronic states of BaOH by V-type double resonance spectroscopy and ab initio calculations: Further evidence of perturbation from the state

Tandy

Wang

Liévin

et al. 2011

Journal of Molecular Spectroscopy

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Ab initio potential energy surfaces and spectroscopic and radiative properties of the low-lying states of the radium monohydroxide RaOH radical

Osika,

Sharashkin,

Pitsevich

et al. 2024

Journal of Quantitative Spectroscopy and Radiative Transfer

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Optical Stark spectroscopy of the (000)← (000) system of barium monohydroxide, BaOH

Cited by 4 publications

References 12 publications

Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity

Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity

Investigating the electronic states of BaOH by V-type double resonance spectroscopy and ab initio calculations: Further evidence of perturbation from the state

Ab initio potential energy surfaces and spectroscopic and radiative properties of the low-lying states of the radium monohydroxide RaOH radical

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