State-of-the-Art Calculations of the 3d Transition-Metal Dimers: Mn2 and Sc2

Kaplan, I. G.; Miranda, Ulises

doi:10.1007/978-94-007-0923-2_10

Cited by 3 publications

(2 citation statements)

References 106 publications

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“…Despite Sc 2 being the subject of many studies its experimental bond length has not been determined and theoretical dissociation energies [25,26,20,27] often appear a little high compared with experimental results. For example, GVVPT2 results [20] find D 0 = 2.36 eV, ω e = 225.9 cm −1 and R e = 2.57 Å when using cc-pVTZ with the quintet state lower by 0.23 eV.…”

Section: Scandium Dimermentioning

confidence: 99%

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Applying Monte Carlo configuration interaction to transition metal dimers: Exploring the balance between static and dynamic correlation

Coe

Murphy

Paterson

2014

Chemical Physics Letters

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We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The multireference nature of the MCCI wavefunction is quantified and we estimate the important orbitals. We initially consider the ground state of the chromium dimer. Next we calculate potential curves for Sc 2 where we contrast the lowest triplet and quintet states. We look at the molybdenum dimer where we compare non-relativistic results with the partial inclusion of relativistic effects via effective core potentials, and report results for scandium nickel.

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Section: Scandium Dimermentioning

confidence: 99%

“…Experimentally the ground state has been given as a quintet [30]. However the lowest lying triplet 3 Σ − u and quintet state 5 Σ − u appear to be close in energy and although most theoretical work has found the quintet to be the ground state [25,20,27] the results are not unanimous [31].…”

Section: Scandium Dimermentioning

confidence: 99%

Applying Monte Carlo configuration interaction to transition metal dimers: Exploring the balance between static and dynamic correlation

Coe

Murphy

Paterson

2014

Chemical Physics Letters

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Classification of the Pauli‐Allowed States in Atoms and Molecules

2016

The Pauli Exclusion Principle

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Theab initiocalculation of spectra of open shell diatomic molecules

Tennyson

Lodi

McKemmish

et al. 2016

J. Phys. B: At. Mol. Opt. Phys.

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The spectra (rotational, rotation–vibrational or electronic) of diatomic molecules due to transitions involving only closed-shell (1Σ ) electronic states follow very regular, simple patterns and their theoretical analysis is usually straightforward. On the other hand, open-shell electronic states lead to more complicated spectral patterns and, moreover, often appear as a manifold of closely lying electronic states, leading to perturbed spectra of even greater complexity. This is especially true when at least one of the atoms is a transition metal. Traditionally these complex cases have been analysed using approaches based on perturbation theory, with semi-empirical parameters determined by fitting to spectral data. Recently the needs of two rather diverse scientific areas have driven the demand for improved theoretical models of open-shell diatomic systems based on an ab initio approach; these areas are ultracold chemistry and the astrophysics of ‘cool’ stars, brown dwarfs and most recently extrasolar planets. However, the complex electronic structure of these molecules combined with the accuracy requirements of high-resolution spectroscopy render such an approach particularly challenging. This review describes recent progress in developing methods for directly solving the effective Schrödinger equation for open-shell diatomic molecules, with a focus on molecules containing a transtion metal. It considers four aspects of the problem: (i) the electronic structure problem; (ii) non-perturbative treatments of the curve couplings; (iii) the solution of the nuclear motion Schrödinger equation; (iv) the generation of accurate electric dipole transition intensities. Examples of applications are used to illustrate these issues.

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State-of-the-Art Calculations of the 3d Transition-Metal Dimers: Mn2 and Sc2

Cited by 3 publications

References 106 publications

Applying Monte Carlo configuration interaction to transition metal dimers: Exploring the balance between static and dynamic correlation

Applying Monte Carlo configuration interaction to transition metal dimers: Exploring the balance between static and dynamic correlation

Classification of the Pauli‐Allowed States in Atoms and Molecules

Theab initiocalculation of spectra of open shell diatomic molecules

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