Modelling of Krn+ clusters (n=2–20). I. Structures and energetics

Kalus, René; Paidarová, Ivana; Hrivňák, Daniel; Paška, Petr; Gadéa, Florent Xavier

doi:10.1016/j.chemphys.2003.07.004

Cited by 40 publications

(62 citation statements)

References 41 publications

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“…The line has been tentatively assigned to a transition from the vibrational ground state of the neutral dimer (X0 þ g ) to the v + = 0 state of Kr þ 2 (II(1/2g)) [22]. The interpretation implies that the equilibrium distances R e of Kr þ 2 (II(1/2g)) and the neutral dimer are similar whereas recent ab initio studies find that R e (II(1/2g)) exceeds R e ðX0 þ g Þ by 16% [16] or even 21% [17] (R e values are indicated in Fig. 1 by vertical arrows).…”

Section: Introductionmentioning

confidence: 66%

“…only the II(1/2u) and II(1/2g) states have to be considered (higher states are ignored). For Kr þ 2 we use the ab initio curves by Kalus et al [16] who used a coupled cluster approach (RHF-RCCSD-T) and relativistic effective core pseudo potential, and the curves by Ha et al [17] obtained from non-relativistic configuration interaction ab initio calculations. For Xe þ 2 we use the ab initio curves by Paidarova and Gadea [15] who used a coupled cluster approach (RHF-RCCSD-T) and relativistic effective core potentials, and PE curves by Rupper et al [24] derived from spectroscopic data and a global model.…”

Section: Resultsmentioning

confidence: 99%

“…In early theoretical work [12,13] it was concluded that this state is repulsive. More recent ab initio studies find a dissociation energy D 0 = 202 cm À1 [16] or 103 cm À1 [17], much smaller than the experimental value of %600 cm À1 [20,22].…”

Section: Introductionmentioning

confidence: 96%

“…The calculation of their potential energy curves has attracted considerable interest [12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

“…Kr þ 2 shows only one transition, into I(1/2u), while Xe þ 2 shows two transitions, into I(1/2u) and I(3/2u). These data will be used to assess the accuracy of potential energy curves of the II(1/ 2g) state calculated by ab initio methods [15][16][17] and a semiempirical model [24].…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

On the role of the II(1/2g) state in spontaneous dissociation of krypton and xenon dimer ions

Fedor

Echt

Głuch

et al. 2007

Chemical Physics Letters

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We have measured kinetic-energy-release distributions (KERD) for spontaneous dissociation of electronically excited dimer ions of krypton and xenon, formed by electron impact ionization of neutral precursors. The data cannot be reconciled by decay of the strongly bound II(1/2u) state that successfully explains dissociation of Ne þ 2 and Ar þ 2 . Instead, the KERD is dominated by contributions from the weakly bound II(1/2g) state that has so far escaped a convincing experimental characterization. The present data can be utilized to assess the accuracy of ab initio potential energy curves of this state.

show abstract

Section: Introductionmentioning

confidence: 66%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 96%

“…The calculation of their potential energy curves has attracted considerable interest [12][13][14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

On the role of the II(1/2g) state in spontaneous dissociation of krypton and xenon dimer ions

Fedor

Echt

Głuch

et al. 2007

Chemical Physics Letters

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Relativistic Electronic Structure Theory for Molecular Spectroscopy

Mastalerz

Reiher

2011

Handbook of High‐resolution Spectroscopy

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This review provides a concise introduction to relativistic electronic structure theory with a focus on the prediction of parameters relevant for molecular spectroscopy. For this purpose, a brief overview of wave‐function‐based electronic structure methods with a special focus on the calculation of electron correlation effects is given. These are essential for an accurate prediction of spectroscopic parameters from first‐principles calculations. Then approximate relativistic Hamiltonians are discussed in detail regarding their accuracy and range of application. The a posteriori calculation of spin–orbit effects from correlated wave functions is briefly described and reviewed. The presentation concludes with an extensive discussion of calculated results for prototypical molecules. The focus is mainly on small molecules to which highly accurate relativistic methods can be applied and close agreement with experimental data can be achieved.

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A Computational Study of 3‐D Helium Clusters

Sabzyan

Zanjanchi

2007

J Chinese Chemical Soc

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Physical and thermodynamic properties have been calculated and analyzed for the best and optimized geometries of the 3-D clusters with N = 3 to N = 10 atoms and unit cells of three types of crystalline systems using ab initio RHF/6-31G** method. Dependence of the lattice binding energy on the cluster parameter, R, has been studied. Similar behavior observed for the binding energies for all clusters shows that probabilities of their existence in the condensed phase are more or less the same. In the next step, thermodynamic properties have been calculated and analyzed for He 27 3-D helium clusters with simple cubic, body centered cubic (bcc), trigonal and hexagonal (hcp) configurations. The results show that the hexagonal cluster is more favored over other clusters. It is found that these clusters are electronically stable over a limited range of the values for the lattice parameter. D f H is constant in this stability region and thus the D f G exactly follows the variations of TD f S. Surface effects have been investigated by comparing the square and hexagonal He 9 2-D lattices with the cubic and hexagonal He 27 3-D lattices, respectively. The lattice parameters, densities and molar volumes calculated for the clusters with hcp and bcc configurations have satisfactory agreement with the available experimental values. Properties of the He 13 , He 34 and He 104 hcp clusters have also been calculated and analyzed.

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Modelling of Krn+ clusters (n=2–20). I. Structures and energetics

Cited by 40 publications

References 41 publications

On the role of the II(1/2g) state in spontaneous dissociation of krypton and xenon dimer ions

On the role of the II(1/2g) state in spontaneous dissociation of krypton and xenon dimer ions

Relativistic Electronic Structure Theory for Molecular Spectroscopy

A Computational Study of 3‐D Helium Clusters

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