SC‐MEH‐CI  calculations on the (NH 4 ) 4CuCl 6  ( D  2 h  ) cluster in (NH 4 ) 2 CuCl 4 | Zendy

Boudreaux E. A. | Zendy; Baxter E. | Zendy; Chin K. | Zendy

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SC‐MEH‐CI calculations on the (NH 4 ) 4CuCl 6 ( D 2 h ) cluster in (NH 4 ) 2 CuCl 4

Author(s) -

Boudreaux E. A.,

Baxter E.,

Chin K.

Publication year - 1992

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560440849

Subject(s) - chemistry , cluster (spacecraft) , symmetry (geometry) , crystallography , field (mathematics) , electronic structure , condensed matter physics , electric field , molecular physics , computational chemistry , physics , geometry , quantum mechanics , mathematics , computer science , pure mathematics , programming language

Calculations of electronic structure and bonding via the SCMEH‐MO method with limited Cu 3 d , 4 s , and 4 p configuration interaction, have been carried out on the tetragonally coordinated (D 2h symmetry) CuCl 6 (NH 4 ) 4 structural cluster unit in crystalline (NH 4 ) 2 CuCl 4 . The results are compared with those of other calculations. The calculated electronic spectrum, electric field gradient ( EFG ), and magnetic data are compared with experiment. © 1992 John Wiley & Sons, Inc.

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