Extremely Strong s 2  – s 2  Closed‐Shell Interactions | Zendy

Wesendrup Ralf | Zendy; Schwerdtfeger Peter | Zendy

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Extremely Strong s 2 – s 2 Closed‐Shell Interactions

Author(s) -

Wesendrup Ralf,

Schwerdtfeger Peter

Publication year - 2000

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/(sici)1521-3773(20000303)39:5<907::aid-anie907>3.0.co;2-m

Subject(s) - polarizability , dipole , open shell , dissociation (chemistry) , atomic physics , bond dissociation energy , shell (structure) , physics , shell model , cluster (spacecraft) , interaction energy , molecular physics , chemistry , materials science , quantum mechanics , molecule , computer science , composite material , programming language

Closed‐shell interactions are generally assumed to be weak but relativistic coupled‐cluster calculations (see figure) reveal that the s 2 ‐s 2 system Au − +Ba has an unusually high dissociation energy of 143 kJ mol −1 . The main bond contribution is a charge‐induced dipole interaction that profits from a relativistically contracted bond length and the high dipole polarizability for barium.

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