TITLE

The effect of spin-orbit coupling on the magnetic properties of H[sub 2]Ti(mu-H)[sub 2]TiH[sub 2]

AUTHOR(S)
Webb, Simon P.; Gordon, Mark S.
PUB. DATE
July 1998
SOURCE
Journal of Chemical Physics;7/15/1998, Vol. 109 Issue 3, p919
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Investigates the excited states of singlet and triplet H[sub 2]Ti(mu-H)[sub 2]TiH[sub 2] using multiconfigurational wave functions. Optimization of orbitals to determine the orbital relaxation effects; Impact of electron correlation on excited state relative energies; Introduction of spin-orbit coupling effects.
ACCESSION #
4133000

 

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