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A density functional theory study on the low-lying states of CrO2

✍ Scribed by G.-L. Li; W.-G. Xu; Q.-S. Li


Book ID
114143763
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
123 KB
Volume
498
Category
Article
ISSN
0166-1280

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The structure, harmonic frequencies and binding energies of the low-lying states of MgN$ have been computed at the multireference con&nation interaction level of theory. The charge-quadrupole interaction results in a linear 'Z+ ground state of MgN: , as expected. The excited states can arise from ei