New Fourier transform infrared emission spectra of CaH and SrH: combined isotopomer analyses with CaD and SrD

Shayesteh, Alireza; Walker, Kaley A.; Gordon, Iouli E.; Appadoo, Dominique; Bernath, Peter F.

doi:10.1016/j.molstruc.2003.11.001

Cited by 39 publications

(41 citation statements)

References 90 publications

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“…The vibrational bands v = 1 fi 0 to v = 3 fi 2 for MnH and v = 1 fi 0 to v = 4 fi 3 for MnD were observed. Analyses of the new spectra have provided improved ground state molecular constants for MnH and MnD.The same emission source that has proved to be very effective in providing spectra of other metal hydrides in our laboratory was used for MnH and MnD [12,13]. The infrared spectra of MnH/D were recorded between 800 and 1700 cm À1 at a resolution of 0.0085 cm À1 .…”

mentioning

confidence: 99%

Fourier transform infrared emission spectra of MnH and MnD

Gordon

Appadoo

Shayesteh

et al. 2005

Journal of Molecular Spectroscopy

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mentioning

confidence: 99%

Fourier transform infrared emission spectra of MnH and MnD

Gordon

Appadoo

Shayesteh

et al. 2005

Journal of Molecular Spectroscopy

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“…We set the interatomic distance to R = 2.1461 and R = 2.2319 for SrH and BaH, respectively, in accordance with the most recent experimental studies [166,167]. Additionally, we evaluate the permanent dipole moment of both molecules and their vertical ionisation energy.…”

Section: Results For Diatomic Systemsmentioning

confidence: 99%

Combining Slater-type orbitals and effective core potentials

2017

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We present a general methodology to evaluate matrix elements of the effective core potentials (ECPs) within one-electron basis set of Slater-type orbitals (STOs). The scheme is based on translation of individual STO distributions in the framework of Barnett-Coulson method. We discuss different types of integrals which naturally appear and reduce them to few basic quantities which can be calculated recursively or purely numerically. Additionally, we consider evaluation of the STOs matrix elements involving the core polarisation potentials (CPP) and effective spin-orbit potentials. Construction of the STOs basis sets designed specifically for use with ECPs is discussed and differences in comparison with all-electron basis sets are briefly summarised. We verify the validity of the present approach by calculating excitation energies, static dipole polarisabilities and valence orbital energies for the alkaline earth metals (Ca, Sr, Ba). Finally, we evaluate interaction energies, permanent dipole moments and ionisation energies for barium and strontium hydrides, and compare them with the best available experimental and theoretical data.

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“…Laboratory vibration-rotation spectra for a considerable number of metal hydrides are known with recent measurements of, for example, BeH (Shayesteh et al 2003a), MgH (Shayesteh et al 2004a), and CaH (Shayesteh et al 2004b); even the metal dihydrides BeH 2 (Shayesteh et al 2003b) and MgH 2 (Shayesteh et al 2003c) have been detected in the laboratory. Although metal hydrides such as MgH and CaH are detected in stellar atmospheres by their electronic transitions, there have been no infrared astronomical observations.…”

Section: Diatomic Moleculesmentioning

confidence: 99%

Division Xii/Commission 14/Working Group on Molecular Data

Federman¹,

Bernath²,

Müller³

2011

Proc. IAU

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The current report covers the period from the second half of 2003 to the first half of 2011, bringing the Working Group's efforts up to date, and is divided into three main sections covering rotational, vibrational, and electronic spectroscopy. Rather than being exhaustive, space limitations only allow us to highlight a representative sample of work on molecular spectra. Related research on collisions, reactions on grain surfaces, and astrochemistry appear in the report by another Working Group. These also recount recent conferences and workshops on molecular astrophysics.

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New Fourier transform infrared emission spectra of CaH and SrH: combined isotopomer analyses with CaD and SrD

Cited by 39 publications

References 90 publications

Fourier transform infrared emission spectra of MnH and MnD

Fourier transform infrared emission spectra of MnH and MnD

Combining Slater-type orbitals and effective core potentials

Division Xii/Commission 14/Working Group on Molecular Data

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