Na publikacji autorka Srebro-Hooper Monika podpisana jako Srebro Monika.
language:
English
journal language:
English
abstract in English:
For range-separated hybrid density functionals, the consequences of using system-speci
fi
c range-separation
parameters (
γ
) in calculations of optical rotations (ORs) are investigated. Computed ORs at three wavelengths are reported for
methyloxirane, norbornenone,
β
-pinene, [6]helicene, [7]helicene, and two derivatives of [6]helicene. The
γ
parameters are
adjusted such that Kohn
Sham density functional calculations satisfy the condition
ε
HOMO
(
N
) = IP. For
β
-pinene, the behavior
of the energy as a function of fractional total charge is also tested. For the test set of molecules, comparisons of ORs with available
coupled-cluster and experimental data indicate that the
γ
“
tuning
”
leads to improved results for
β
-pinene and the helicenes and does
not do too much harm in other cases.
departmental parameterization:
40
affiliation:
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego