Emission spectroscopy of a new 2Δ–12Δ system of VO

Ram, R. S.; Bernath, Peter F.

doi:10.1016/j.jms.2004.08.014

Cited by 23 publications

(13 citation statements)

References 20 publications

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“…VO: Partial experimental line lists are available [107,108]. Work is already under way in the ExoMol project which will use this data to make a comprehensive line list.…”

Section: Hdomentioning

confidence: 99%

The status of spectroscopic data for the exoplanet characterisation missions

Tennyson¹,

Yurchenko²

2014

EChO - Exoplanet Characterisation Observatory

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The status of laboratory spectroscopic data for exoplanet characterisation missions such as EChO is reviewed. For many molecules (eg H 2 O, CO, CO 2 , H + 3 , O 2 , O 3 ) the data are already available. For the other species work is actively in progress constructing this data. Much of the is work is being undertaken by ExoMol project (www.exomol.com). This information can be used to construct a mission-specific spectroscopic database.

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“…VO: Partial experimental line lists are available [107,108]. Work is already under way in the ExoMol project which will use this data to make a comprehensive line list.…”

Section: Hdomentioning

confidence: 99%

The status of spectroscopic data for the exoplanet characterisation missions

Tennyson¹,

Yurchenko²

2014

EChO - Exoplanet Characterisation Observatory

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“…Numerous studies have been completed on the lowestlying quartet and doublet states of VO. 4,5,[77][78][79][80] The ground state of VO is 4 ⌺ − with an electron configuration of 2 4 ͑4s͒ 1 ␦ 2 . Results from anion photoelectron spectroscopy 4 suggest the lowest doublet state to be 2 ⌺ − , which differs from the quartet configuration only in the spincoupling of ͑4s͒.…”

Section: Transition-metal Oxidesmentioning

confidence: 99%

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach

Kulik

Marzari

2010

The Journal of Chemical Physics

113

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We present a systematic first-principles study of the equilibrium bond lengths, harmonic frequencies, dissociation energies, ground state symmetries, and spin state splittings of 22 diatomic molecules comprised of a first-row 3d transition-metal and a main-group element (H, C, N, O, or F). Diatomic molecules are building blocks of the key molecular bonding motifs in biological and inorganic catalytic systems, but, at the same time, their small size permits a thorough study by even the most computationally expensive quantum chemistry approaches. The results of several density-functional theory (DFT) approaches including hybrid, generalized-gradient, and generalized-gradient augmented with Hubbard U exchange-correlation functionals are presented. We compare these efficiently calculated DFT results with the highly accurate but computationally expensive post-Hartree-Fock approaches multireference configuration interaction (MRCI) and coupled cluster [CCSD(T)] as well as experimental values, where available. We show that by employing a Hubbard U approach, we systematically reduce average errors in state splittings and dissociation energies by a factor of 3. We are also able to reassign the ground state of four molecules improperly identified by hybrid or generalized-gradient approaches and provide correct assignment of all ground state symmetries as compared against experimental assignment and MRCI reference. By providing accuracy comparable to more expensive quantum chemistry approaches with the robust scaling of the generalized-gradient approximation, our DFT+U approach permits the study of very large scale systems with vastly improved results.

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“…The molecular constants required for the present study have been taken from literature [33][34][35][36][37][38][39] and are listed in Table 1. µ = Reduced mass, T e = Electronic energy above ground state (cm -1 ), ω e = Vibrational spacing (cm -1 ), ω e x e = Anharmonic correction to vibrational spacing (cm -1 ), B e = Rigid rotator rotational spacing (cm -1 ), α e = Non rigid rotator correction to B e (cm -1 ), r e = Equilibrium inter nuclear distance (A o ).…”

Section: Experimental Methodsmentioning

confidence: 99%

Evaluation of Dissociation Energies of the Diatomic (NdO, FeH and BaF) Molecules

Raju¹,

Ramesha²

2021

ash

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The ground and excited state dissociation energies are determined by curve fitting techniques using the five parameters Hulburt-Hirschfelder (H-H) function. The estimated dissociation energies are 7.33± 0.15eV, 2.90 ± 0.13 eV and 6.04± 0.12eV for NdO, FeH and BaF respectively. The computed values are in good agreement with the literature values. The nature of binding is discussed in the light of the percentage ionic\characters of these molecules.

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Emission spectroscopy of a new 2Δ–12Δ system of VO

Cited by 23 publications

References 20 publications

The status of spectroscopic data for the exoplanet characterisation missions

The status of spectroscopic data for the exoplanet characterisation missions

Systematic study of first-row transition-metal diatomic molecules: A self-consistent DFT+U approach

Evaluation of Dissociation Energies of the Diatomic (NdO, FeH and BaF) Molecules

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