Enumeration of relativistic states for superheavy and transactinide dimers in the periodic table
We have employed combinatorial techniques based on multinomial symmetric function (S-function) techniques for exhaustive enumeration and generation of relativistic (ω–ω states) states originating from relativistic 2-component molecular spinors for the seventh row superheavy dimers (Nh 2 -Ts 2 ), tra...
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Veröffentlicht in: | Journal of mathematical chemistry 2020-02, Vol.58 (2), p.458-496 |
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Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | We have employed combinatorial techniques based on multinomial symmetric function (S-function) techniques for exhaustive enumeration and generation of relativistic (ω–ω states) states originating from relativistic 2-component molecular spinors for the seventh row superheavy dimers (Nh
2
-Ts
2
), transactinide dimers (Rf
2
-Rg
2
) and Ac
2
. The multinomial generators are so powerful that the complete set of relativistic states of all seventh row superheavy dimers or transactinide dimers are enumerated and constructed in a single generating function. We have computed and constructed the enumeration tables for all valence ω–ω states for the 7p-block and 6d-block dimers (Nh
2
-Ts
2
, Rf
2
-Rg
2
). Our results show that there are 6455 S-function terms giving rise to 102,830 valence ω–ω states- all arising only from the 6d shells of Bh
2
. Extension of the developed techniques to relativistic 4-component and 4-spinors arising from fermionic spin-3/2 particles are also suggested with potential applications NMR spectroscopy. |
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ISSN: | 0259-9791 1572-8897 |
DOI: | 10.1007/s10910-019-01098-x |