Re: Oxidation number of atoms in thiocyanate ion

photo_at_woelen.nl
Date: 10/24/04 

Date: 24 Oct 2004 14:16:59 -0700

farooq_w@hotmail.com wrote:
> photo@woelen.nl wrote:
> > farooq_w@hotmail.com wrote:
> > > photo@woelen.nl wrote:
> > >
> > > > This is new to me. I thought that oxygen bonding was limited to
> > > double
> > > > bonds. Is this third bond a real bond?
> > > triple bond = one sigma bond + two pi bonds.
> > I'll look up what this means for the distribution of electrons. My
> > knowledge of the different bonding types is buried deeply, although
> > once, I grasped the idea behind it.
> > >
> > > > > > For molecules like NO and NO2 I have the same problem when
> > making
> > > > Lewis
> > > > > > dot-structures,
> > >
> > > NO is said to have a bond order of 2.5(two double bonds + one odd
> > > electron)
> > >
> >
> >
> >
> >
> > >
> > > Can you do me a favor if you spare few minutes to solve this
> problem
> > > with a computer program to 8 decimal places, if it not so
cubersome
> > for
> > > you. I just need to check, because neither I nor the the teacher
> have
> > > been able to get the correct answer perhaps the large number of
> > decimal
> > > places are required and rounding off gives a significant error.
> > >
> > > The system is:
> > > [Ca] 146.12 + [Ba] 193.66 + [Sr] 243.36 = 0.56246
> > > [Ca] 128.10 + [Ba] 175.64 + [Sr] 225.35 = 0.50980
> > > [Ca] 100.09 + [Ba] 147.63 + [Sr] 197.34 = 0.42730
> >
> > The set of equations, you supplied is singular within the given
> > accuracy:
> > The singular value decomposition (SVD) of the matrix on the left
hand
> > is
> > 5.3546e+02
> > 1.2642e+01
> > 1.9671e-03
> > The largest eigenvalue of sqrt(AA') is more than 10^5 times as
large
> as
> > the smallest one. This means that you loose approximately 5 digits
of
> > significance, when determining the numerical solution of this
system.
> > Because you only have 5 digits, one can safely state that this
system
> > is singular within the given precision. The SVD shows that you have
> two
> > independent relations, the third one is just a combination of the
> other
> > 2.
> >
> > For your information:
> > The third equation can be written as eq3 = eq2 - a*(eq1 - eq2)
within
> > the given accuracy of 5 digits, where a = 1.554384.
> > E.g. 100.09 = 128.10 - a*(146.12-128.10). The same relation exists
> for
> > all other coefficients.
> >
> >
> > Nevertheless, I can supply you with a solution, computed at 15
digit
> > accuracy internally, but I'm afraid this solution is meaningless:
> > [Ca] = 0.04362447
> > [Ba] = -0.08224782
> > [Sr] = 0.04156873
> >
> > I'm wondering, don't you have computer hardware and software, with
> > which you can solve this type of problems? There are quite some
good
> > open source products out there, such as Octave, pari/gp and
libraries
> > like GSL.
>
> Thank you Wilco. I will show this solution to him (he said the he
never
> got the correct answer...perhaps he didn't think of eq3 = eq2 -
a*(eq1
> - eq2). This was a problem of a mixture of calcicum , barium and
> strontium oxalates where were heated and the weight loss was recorded
> at three different temperatures and hence three equations. This is
> called thermogravimetric analysis.
> Wilco, you would be surprised (but shouldn't be for someone from
> Pakistan) that I am hearing of those names for the first time. I lag
> behind atleast 20 years :-(.
Farooq,

I've looked up the source code of my program, which solves chemical
equations. Happily I could find it back. If it helps you, I can make
the code public and give it to you. It is C-code. I compiled it on
UNIX/Linux, but it also should compile on Windows. The program has been
'sleeping' here for many years and I see no reason to keep it alone for
me. There are no legal issues in using it, it is entirely written by
myself as a hobby project and does not depend on any external library.
If compiling the program is difficult for you, then I can try to make a
binary/executable for you, but in that case I need a specification of
the hardware and OS you have. Only if I have similar hardware and OS, I
can build it for you.
Anyway, I'll cleanup the code a little bit and put some legal blurp in
the code. This will take me a few more hours. I expect the code to be
suitable for releasing after just a few days from now.

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