C 2 S 2 (Ethene‐l, 2‐dithione), an Example for the Violation of Hund's Rule? | Zendy

Maier Günther | Zendy; Reisenauer Hans Peter | Zendy; Schrot Jürgen | Zendy; Janoschek Rudolf | Zendy

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C 2 S 2 (Ethene‐l, 2‐dithione), an Example for the Violation of Hund's Rule?

Author(s) -

Maier Günther,

Reisenauer Hans Peter,

Schrot Jürgen,

Janoschek Rudolf

Publication year - 1990

Publication title -

angewandte chemie international edition in english

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 0570-0833

DOI - 10.1002/anie.199014641

Subject(s) - singlet state , quantum chemical , ground state , argon , state (computer science) , quantum , matrix (chemical analysis) , sum rule in quantum mechanics , physics , chemistry , quantum mechanics , atomic physics , molecule , mathematics , excited state , algorithm , chromatography , quantum chromodynamics

For C 2 S 2 , quantum chemical calculations suggest the first violation of Hund's rule in an equilibrium structure, for, contrary to expectation, they give a singlet ground state. The experimental findings of the IR and UV spectroscopic investigation of the C 2 S 2 obtained in an argon matrix from precursor compounds such as 1 are in good agreement with the calculations.

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