1992
DOI: 10.1063/1.463291
|View full text |Cite
|
Sign up to set email alerts
|

Relativistic effects in physics and chemistry of element 105. II. Electronic structure and properties of group 5 elements bromides

Abstract: Relativistic self-consistent charge Dirac–Slater discrete variational method calculations have been done for the series of molecules MBr5, where M=Nb, Ta, Pa, and element 105, Ha. The electronic structure data show that the trends within the group 5 pentabromides resemble those for the corresponding pentaclorides with the latter being more ionic. Estimation of the volatility of group 5 bromides has been done on the basis of the molecular orbital calculations. According to the results of the theoretical interpr… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1
1
1

Citation Types

8
52
3
1

Year Published

1998
1998
2021
2021

Publication Types

Select...
5
3

Relationship

1
7

Authors

Journals

citations
Cited by 51 publications
(64 citation statements)
references
References 6 publications
8
52
3
1
Order By: Relevance
“…This is in disagreement with relativistic molecular calculations (55) predicting that HaBr 5 should have the highest covalency and lowest effective charge of the group 5 bromides, which should make it the most volatile. It may be that the less volatile oxybromide was formed.…”
Section: Renaissance and New Resultscontrasting
confidence: 51%
“…This is in disagreement with relativistic molecular calculations (55) predicting that HaBr 5 should have the highest covalency and lowest effective charge of the group 5 bromides, which should make it the most volatile. It may be that the less volatile oxybromide was formed.…”
Section: Renaissance and New Resultscontrasting
confidence: 51%
“…From these, it was inferred [113] that DbBr 5 should be more volatile than its lighter homologs, whereas classical extrapolations within the periodic table would yield a lower volatility [20].…”
Section: J V Kratzmentioning
confidence: 99%
“…DS DVM calculations allow prediction of the degree of covalency in the bonding and the effective charge on the central atom in halide and oxohalide compounds of the group 5 elements [112][113][114][115].…”
Section: Theoretical Predictionsmentioning
confidence: 99%
See 1 more Smart Citation
“…From this, a trend in volatility of Nb ≈ Ta > Db was concluded. This is surprising since theoretical calculations, including relativistic effects, predict a higher volatility for DbBr 5 as compared to NbBr 5 and TaBr 5 [46,202]; similarly to the observed sequence in group 4. It was speculated [99] that instead of the pentabromide the DbOBr 3 may have been formed.…”
Section: Gas-phase Chemistrymentioning
confidence: 76%