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Ab initio studies of the X-ray absorption edge in copper complexes. I. Atomic Cu^(2+) and Cu(II)Cl_2

Bair, Raymond A. and Goddard, William A., III (1980) Ab initio studies of the X-ray absorption edge in copper complexes. I. Atomic Cu^(2+) and Cu(II)Cl_2. Physical Review B, 22 (6). pp. 2767-2776. ISSN 2469-9950. doi:10.1103/PhysRevB.22.2767.

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As a first step in the study of the structure at x-ray absorption edges, we have examined the discrete transitions corresponding to the atomic 1s → 3d, 4s, 4p, Ss, and Sp transitions and the corresponding shakeup processes for Cu atom and for a Cu(II) model system, CuCl_2. For CuCl_2 the lowest strong transitions have the character 1s → 4p (f=0.00133). About 7.5 eV lower is a group of transitions involving 1s → 4p simultaneous with ligand-to-metal shakedown. About 18.7 eV below the main peak is a weak (65 times weaker) quadrupole-allowed transition corresponding to 1s → 3d (i.e., 1s^(2)3d^(9) → 1s^(1)3d^(10)). These results are in agreement with typical assignments of x-ray absorption spectra of Cu(ii) systems except that the middle transition is usually assigned as 1s → 4s, whereas we find this transition to be 1s → 4p plus shakedown. (Transitions of the character 1s → 4s are calculated but have intensities far too low to have been observed.)

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Goddard, William A., III0000-0003-0097-5716
Additional Information:© 1980 American Physical Society. Received 22 January 1980. One of the authors (R.A.B.) gratefully acknowl- edges support provided by a traineeship from the National Institutes of Health. Computing assistance was obtained from the Health Sciences Computing Facility of the University of California, Los Angeles, supported by the National Institutes of Health Research Resources Grant No. RR-3. This work was partially supported by NIH Research Grant No. GM-23971 from the National Institute of General Medical Sciences. Some of the calculations were carried out on the Dreyfus-NSF Chemistry Department DEC VAX 11/780 Computer, funded by grants from the Camille and Henry Dreyfus Foundation and from the NSF.
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Deposited By: Donna Wrublewski
Deposited On:01 Aug 2018 18:18
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