Subject: Quadrupole splitting: Question

From: "Alexander V. Soudackov" <[email-masked]>
Date: Tue, 22 Aug 1995 15:18:17 UTC+0200

Dear All!

During the calculations of Moessbauer quadrupole splittings in
Fe-complexes I have faced to the following problem. How should look
the final formulae for /\Eq if we calculate the components of the
Electric Field Gradient (EFG) tensor in units (1/a0**-3) (a0 is a Bohr 
radius)? The nuclear quadrupole moment, entering also in this 
formulae, is given in [barn].

The theoretical well known expression is

/\Eq = (1/2)*e*Q*q*[1 + n**2/3]**(1/2)

where e is the electron charge,
      Q is nuclear quadrupole moment,
      q=e*Vzz, Vzz - Z-component of the EFG tensor,
      n is a dimensionless assymetry parameter.

Thus the question is: What factor should appear in this expression, 
if we use barns for Q and atomic units for EFG components?

I would greately appreciate receiving the answers to this question.

Thank you in advance,

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Dr. Alexander V. Soudackov     Tel: (0511) 762-5277
Theoretische Chemie            Fax: (0511) 762-5939
Uni Hannover                   E-mail: [email-masked]
Am Kleinen Felde 30                    [email-masked]
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Deutschland                            [email-masked]
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