An ab initio relativistic calculation for (e113)2

Wood, C.P.; Pyper, N.C.

doi:10.1016/0009-2614(81)80419-8

Cited by 20 publications

(4 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Wood and Pyper have examined (113) 2 and element 113 halides using simple valence-bond type methods. 32,33 More recently, Nash has discussed calculations of a number of element 113 compounds in his thesis 34 and Han and co-workers have published twocomponent calculations of the properties of ͑113͒H and ͑113͒F. 35 We will compare the relevant data from these works with our results.…”

Section: Introductionmentioning

confidence: 85%

The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds

Seth

Schwerdtfeger

Fægri

1999

The Journal of Chemical Physics

View full text Add to dashboard Cite

The chemistry of element 113 is investigated by theoretical methods. The results of fully relativistic calculations for ͑113͒H and ͑113͒F are compared with those derived by other techniques to obtain an indication of the accuracy of the more approximate models as well as the importance of including scalar and/or spin-orbit relativistic effects. Both of these effects are found to be important. The spin-orbit coupled pseudopotential approximation yields results of satisfactory accuracy, but the two relativistic methods that do not include spin-orbit coupling ͑Douglas-Kroll and scalar relativistic pseudopotential method͒ do not agree so well with each other. The calculated properties of ͑113͒H and ͑113͒F and a number of other hydrides and halides of element 113 are compared with the properties of the equivalent compounds of the lighter group 13 elements. In general, element 13 exhibits behavior that is consistent with its placement in group 13 of the periodic table. Some of its properties are found to be somewhat unusual however, e.g., the element is relatively electronegative, the molecules (113)H 3 , (113)F 3 , and (113)Cl 3 are predicted to be T-shaped rather than trigonal planar, and the 6d electrons of element 113 participate to a significant extent in chemical bonding. Compounds where element 113 is present in the ϩ5 oxidation state are considered as well but are predicted to be thermodynamically unstable.

show abstract

Section: Introductionmentioning

confidence: 85%

The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds

Seth

Schwerdtfeger

Fægri

1999

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…According to these results, the (113) 2 dimer should be weakly bound because the 7p 1/2 electron yields a weak bond having 2/3π bonding and 1/3σ antibonding character (or 2/3π antibonding and 1/3σ bonding) …”

Section: Element 113mentioning

confidence: 97%

“…484,490 According to these results, the (113) 2 dimer should be weakly bound because the 7p 1/2 electron yields a weak bond having 2/3π bonding and 1/3σ antibonding character (or 2/3π antibonding and 1/3σ bonding). 486 ΔH S 0 (298) = ΔH* 298 (E (g) ) values were estimated then for the 7p metals via a correlation with D e (M 2 ) in the respective chemical groups. 484 They are given in Table 5 along with ΔH* 298 (E (g) ) predicted via a linear extrapolation in the groups (Figure 27), 299 in good agreement with each other.…”

Section: Element 113 161 Theoretical Predictionsmentioning

confidence: 99%

“…In order to predict Δ H S 0(298) of the 7p metals and Δ H a 0( T ) of the 7p elements on a Au surface that might be measured in future gas-phase experiments, 4c-DFT calculations of M 2 and MAu (M = 113 through 118) were performed. ,, Some other calculations were also performed for these species: ab initio DF for (113) 2 , 4c-BDF, and 2c-SO ZORA; DC/MP2-DFT for the element 113–117 dimers ,,,,− and RECP ones for Fl- and 118 dimers . The obtained 4c-DFT D e (M 2 ) and D e (MAu) are shown in Figure . , …”

Section: Element 113mentioning

confidence: 99%

See 1 more Smart Citation