2009
DOI: 10.1063/1.3132543
|View full text |Cite
|
Sign up to set email alerts
|

Theoretical study of Ban+–RG (RG=rare gas) complexes and transport of Ban+ through RG (n=1,2; RG=He–Rn)

Abstract: We present high-level ab initio potential energy curves for barium cations and dications interacting with RG atoms (RG = rare gas). These potentials are employed to derive spectroscopic parameters for the Ba(+)-RG and Ba(2+)-RG complexes, and also to derive the transport coefficients for Ba(+) and Ba(2+) moving through a bath of the rare gas. The results are compared to the limited experimental data, which generally show reasonable agreement. We identify a large change in binding energy going from Ba(+)-He and… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
3
1
1

Citation Types

18
66
3

Year Published

2011
2011
2018
2018

Publication Types

Select...
5
1
1

Relationship

2
5

Authors

Journals

citations
Cited by 45 publications
(89 citation statements)
references
References 37 publications
18
66
3
Order By: Relevance
“…This is both the same as the pattern previously observed for the Be + -RG 2 and Mg + -RG 2 series, 15 as well as for the D e1 variations in the M + -RG complexes. 7,8,9 An increase in binding energy indicates that the increasing trend in the attractive forces is dominating over the repulsive ones, and occurs here regardless of whether the global minimum geometry is bent or linear.…”
Section: Dissociation Energiesmentioning
confidence: 99%
See 2 more Smart Citations
“…This is both the same as the pattern previously observed for the Be + -RG 2 and Mg + -RG 2 series, 15 as well as for the D e1 variations in the M + -RG complexes. 7,8,9 An increase in binding energy indicates that the increasing trend in the attractive forces is dominating over the repulsive ones, and occurs here regardless of whether the global minimum geometry is bent or linear.…”
Section: Dissociation Energiesmentioning
confidence: 99%
“…This has been attributed to hybridization between the outer s orbital on the metal cation and its lowest unoccupied p or d orbital. 7,8,9 This hybridization occurs as the RG atom approaches the metal centre and facilitates the movement of electron density away from the incoming RG, minimizing electron repulsion and, concomitantly, increasing attractive forces.…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…The interactions in the Group 1 M + -RG and M + -RG 2 systems are in contrast to the corresponding Group 2 complexes with their facile sp and sd hybridization, which may be viewed as chemical effects. 7,8,9,21,42 Such hybridization is not possible for the Group 1 complexes, as there are no low-lying p or d orbitals 43 (see Table 4, and comments below).…”
Section: B Atomic Charges and Contour Plotsmentioning
confidence: 99%
“…4 and studied a number of these complexes ourselves including both alkali 5,6 and alkaline earth metals. 7,8,9 It was shown for Group 1 complexes that interactions remain purely physical in nature, a fact reflected in their relatively low binding energies. In contrast, the Group 2 species showed significantly higher dissociation energies compared to their Group 1 counterparts, and this has been attributed to hybridization between the outer s orbital on the metal cation and the lowest unoccupied p or d orbital.…”
Section: Introductionmentioning
confidence: 99%