These results are full of interest again, and there may be a way of testing for them experimentally. Dirac’s advice was to develop a theory with imagination to see if it gave sensible results and then refine it. Of course these are first theoretical attempts capable of great development with supercomputers and code libraries. Since IBM MOTECC was produced in 1988 there has been a proliferation of code packages and libraries, many suitable for desktops. Clementi hired me for the second time in 1988 to be the MOTECC lead writer, and this produced the lead article of the entire MOTEC series, Omnia Opera 289. he also let me use the IBM 3096 and 3084. Both Clementi and myself have been nominated for Nobel Prizes. He was an IBM Fellow before he retired and the other visiting professor at IBM Kingston from 1986 to 1987 was Clement Roothaan of the Roothann equations. He was Clementi’s Ph. D. supervisor. My first wife and I were then hired at Cornell Theory Center which was funded by IBM. It had its own IBM 3096 and its own array processor. I also worked at ETH from Univ. Zuerich also on an IBM 3096. All the code is archived on www.aias.us and at the British Library. It was double precision FORTRAN from single precision 128 bit CDC 7600. All my code is in pristine condition back to 1971 and of course works now. The proof is the prize winning animation with Chris Pelkie on www.aias.us. It should easily have won first prize in the IBM supercomputer competition but B(3) was too much of a shock, too many notes, to much imagination, so it got honorable mention. Chris put a huge effort into it and was very disappointed. He need not have been because the same work has been nominated several times for a Nobel Prize.
To: EMyrone@aol.com
Sent: 29/07/2014 12:55:39 GMT Daylight Time
Subj: Re: Discussion Part 3 on Note 267(4)I quickly computed the expectation values of velocity and radius for the Schrödinger orbitals with x factor precession in the elliptic orbit. The veliocities do not change. for the azimutal orbit the result is (for all quantum numbers as before):
For the theta orbit the integrals are not solvable analytically.
Horst
EMyrone@aol.com hat am 29. Juli 2014 um 12:23 geschrieben:
I have heard that the penguins are taking up geometry, have nothing else to do in mid winter Antarctica. The general code is indeed very useful. The chain of reasoning is that the Bohr atom is described completely by a circular limit of an elliptical orbit, the circle being a cut through the spherical Bohr orbitals, (S orbitals of the Schroedinger atom). The expectation values of r in one of the planes of the ellipse give the Bohr radii corrected with an epsilon dependent parameter. The planar orbit gives a cut through the orbitals. In order to get the energy levels of H the ellipticity must vanish so that the phi cut gives the Bohr radii. It is well known that the Schroedinger atom gives the Bohr radii. The key point is that the Bohr theory emerges if and only if the starting conical section is an ellipse, whose ellipticity is made to vanish. The vanishing ellipticity gives the energy levels both for Bohr and Schroedinger hydrogen. So the most basic function is the conical section. There is also your type of quantization where x = n. The expectation values of this type of function would also give very interesting results.
To: EMyrone@aol.com
Sent: 29/07/2014 08:25:11 GMT Daylight Time
Subj: Re: Computational results from 267(4): Velocities and Expectation Values of rSo it was fruitful that I did the calculations last night 🙂 Nice to hear that the calculations meanwhile are “world famous”. It pays off that I prepared the code for papers 250/251 in a general way, I only had to define some new operators and evaluate the pre-defined integrals.
It will be highly interesting how these results are related to x theory. ECE has already made the transition between classical theory and quantum mechanics much closer and clearer, the new development makes it even very ostensive.Horst
EMyrone@aol.com hat am 29. Juli 2014 um 08:06 geschrieben:
Yes, just to be totally confusing the two books use different notation and in the final UFT267 the notation used in previous papers can be used to avoid this confusion. These results are full of interest as usual. The most fascinating result to me is that the expectation values for the phi plane are all the same, for every orbital, and are each corrected for ellipticity by the same factor. For circular Bohr orbitals this factor is unity. However the classical hamiltonian gives a two dimensional ellipse, not a circle, and the quantum results must also be based on the ellipse. Even more accurately it must be a precessing ellipse of x theory and going in to that will be my next task. In the theta plane the results are completely different as you show. Nothing like this appears in any of the textbook literature on the Schroedinger equation. So by a scholarly inspection of the fundamentals a very large amount of completely new results comes out very often in many UFT papers. By now Horst has the code set up in entirety for the H atom and for each calculation the Born normalization is checked and found to be correct. An orbital of H is three dimensional, but the hamiltonian gives a two dimensional ellipse which must be embedded in three dimensions as discussed here. There are an infinite number of ways of doing this, and the computation gives results from the theta plane and phi plane. These are completely different sets of results, unloading a huge amount of new results on an unsuspecting world. So there is a lot more to the hydrogen atom than ever dreamed of. A new subject area of computational quantum chemistry is
opened up for exploration by these results. Although H looks complicated it is in fact peanuts for contemporary computational quantum chemistry, which can handle DNA and superstructures of molecules and so on. This type of result will appear for every atom and molecule and in general across all of computational quantum chemistry. This was the Clementi group speciality at IBM Kingston in the mid eighties, using experimental array processing and supercomputers. Today’s desktops can crunch out a tremendous amount of new data very quickly, as Horst shows here So supercomputers and code packages can be used now for this type of information that will characterize all atoms and molecules. So it looks as if x theory is a goldmine of new information in all directions, as of course is ECE theory.
Sent: 28/07/2014 21:36:24 GMT Daylight Time
Subj: Re: 267(4): Expectation Values of rI have to remark first that the Vector Analysis Problem Solver denotes the angles just inversely compared to the standard denomination in quantum chemistry which is used by Atkins. In the latter, phi is the azimuth angle and appears in form of terms exp(i m phi). I highly recommed to keep this definition because we used it in earlier papers and my code is based on this.
We have two possibilities of symmetrically placing the elliptic orbits in a 3D coordinate system: in the phi plane and in the theta plane. The results of both are given in the attached program output. Placing the ellipse in the phi plane gives the result you obtained. Since the phi factor in the spherical harmonics is always the same, the result is independent of the (l,m) quantum numbers, as comes out from the calculation.
Putting the ellipse into the theta plane gives quite different results. They now depend on the quantum numbers and give logarithmic expressions, indenpendent of principal quantum number n, because the spherical harmonics do not depend on n.Horst
Am 28.07.2014 13:29, schrieb EMyrone
This note gives the expectation values of r from x and Schroedinger quantization. The results are different from Bohr theory in general and it will be very interesting to calculate them for higher order orbitals by computer algebra, using code adapted from pervious UFT papers.