#173 Connect atoms according to sum of radii

closed
nobody
None
5
2010-03-25
2010-03-03
Anonymous
No

Jmol has internal criteria based on atomic radii for auto-connecting atoms (bonds).
bondTolerance and minBondDistance allow some modification, and specific distance
ranges can also be specified. But it would be good to be able to specify a fractional
range eg 0.8 to 1.2 of the sum of the pairs of atomic or ionic radii, perhaps
connect 0.8 1.2 ionic (~cations) (~anions);
connect 0.8 1.2 atomic (~cations) (~anions);
where "ionic" means use ionic radii, and "atomic" use atomic radii.
The use of ionic radii is essential for most inorganic structures.

Discussion

  • Bob Hanson
    Bob Hanson
    2010-03-03

    done. Jmol 11.9.32

    connect 80% 120% {~cations} {~anions}

    The "5" sign indicates we are talking about combined atomic radii. No need for the ionic/atomic distinction -- that is taken care of by Jmol based on formalCharge.

    Bob Hanson

     
  • Bob Hanson
    Bob Hanson
    2010-03-03

    "%" sign, not "5" sign, of course!

     
  • Bob Hanson
    Bob Hanson
    2010-03-25

    • status: open --> closed