- ...us.
- P.E. Hoggard, formerly at Department of Chemistry, NDSU,
Fargo, now working at SCU, Santa Clara.
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- ...Atanasov
- M. Atanasov, Institute for
Inorganic Chemistry, Bulgarian Academy of Science, Sofia 1040.
From him stem contributions to the topics phase coupling, magnetic
field, delocalization coefficients and orbital reduction factors.
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- ...Eifert.
- Klaus Eifert, technical assistant at the
institute. He took care of the versions AOM1 to AOM3 and
undertook the programming of several routines.
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- ...literature.
- For a comprehensive representation, see
[5] or [1].
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- ...HREF="node44.html#sectheorieaom">B.1
- In addition, the program can
handle a crystal field ansatz with STOs. A description can be
ordered from the author
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- ...z).
- In doing so,
only the direction is the point, not the distance, because the
latter is implicitly contained in the AOM parameters 12#12.
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- ...groups.
- At this
occasion, also orbital occupations are printed for each
state.
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- ...HREF="footnode.html#104">
- The triclinic case is trivial (no symmetry) and
will therefore not be treated specially. The one-to-one
correspondence of effective rotational symmetries and crystal
systems is helpful but nevertheless accidential.
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- ...complex
- The holoedrized point
group is obtained by superposition of the ligand-field potential and
its mirror image obtained by inversion (see page
ff).
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- ...connectable
- Basic arithmetics including exponentiation may be
applied.
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- ...lines.
- The maximal word length is 20 characters in general,
13 characters in case of numbers; the maximum line length is 72
characters.
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- ...printed
- In this case, CVEC has to be set, too, (see the
CTL directive).
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- ...rules.
- Brackets and mathematical functions are
not supported. If necessary, you have to expand a function in a
power series.
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- ...block.
- Even if you are only
interested in the partial derivative matrix, you must enter en
EXP block in order to define the states that shall be
examined.
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- ...angles.
- At first sight, the input directive RTP is
superfluous. Yet, it is useful if the coordinates are present as
49#49 triples (for instance, after a conversion cartesian
50#50 polar as it, e. g., can be taken from the output of
AOMX) and is mandatory in crystal field calculations (not documented
here).
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- ...function.
- WT should be choosen
the larger the exacter the experimental energy could be determined.
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- ...faster.
- It should
be noted, however, that renunciation of symmetry determination
brings about that terms of different symmetry but equal degeneray
cannot be distinguished any longer which can lead to
misinterpretations. If in doubt, you should perform control
calculations with symmetry determination.
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- ...computed.
- The cause hat only a minimal and not a
maximal or some intermediate spin multiplicity may be given is that
AOMX must diagonalize all matrices up to the maximal 32#32 in order
to determine 2S+1, so that higher spin multiplicities are also
calculated in any case.
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- ...information.
- or to suppress them, if the option is preceded
by a `-'. The CTL directive is the only directive that
does not completely overwrite the old values if it is called once more.
Hence, through CTL directives between two runs, you can
selectively switch print options on and off.
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- ...PVEC:
- See also
NEIG and VLOW in the global information line in the
header lines.
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- ...memory
- configurable, see next question
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- ...Model
- das Ende der sechziger
Jahre von Jørgensen, Pappalardo und Schmidtke sowie von Sch"affer
entwickelt worden ist
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- ...87#87-Parameter.
- f"ur Liganden mit isotroper
13#13-Wechselwirkung, 5#5=6#6
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- ...hat.
- Falls allerdings die
13#13-Wechselwirkung anisotrop und die Symmetrie 111#111
oder niedriger ist, ist auch 112#112 zu
erwarten. Dann ist diese Schlu"sfolgerung nur noch eine N"aherung, da
man nicht beide 51#51-Parameter gleichzeitig beseitigen kann.
Hinzu kommt noch eine m"ogliche Mischung zwischen den Orbitalen
113#113 und 107#107, da diese in 111#111-Symmetrie
beide totalsymmetrisch sind.
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- ...werden
- Es sei aber erw"ahnt, da"s auch f"unfz"ahlige
Symmetrie in der LFT eine Rolle spielen kann, zum Beispiel in
Cyclopentadienyl- und in ikosaedrisch koordinierten
f-Element-Komplexen.
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- ...Cr(III)-Verbindungen.
- Das Holoedriekonzept erlaubt
jedoch keine Aussagen zur Intensit"at von dd-"Uberg"angen, denn es
sind ja gerade die Abweichungen von der Inversionssymmetrie, die
durch Aufhebung des Parit"atsverbotes solche "Uberg"ange erm"oglichen.
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