Checking energy matrices

The sum of all these factors for a specific problem is equal to the trace of the matrix of the corresponding characteristic problem4 the sum of their squares equals the sum of the squares of all matrix elements of the corresponding characteristic problem.64 These relations are useful for checking the values of orbital energies. By an equally simple procedure1-4 the values of expansion coefficients yield the values of ir-electron densities (q), bond orders (p), and free valences (F) these quantities are usually presented in the form of a molecular diagram ... 

To check our theories, we devised an experiment that was planned to trigger an intercalation of harmine into the genetic material that would sustain and stabilize its charge-transfer energy within a superconducting matrix. We reasoned that an infusion of ayahuasca plus tryptamine (mushroom) admixtures would allow us to do the following (1) We would hear and vocally imitate the ESR modulation of the tryptamines as they intercalated with their RNA receptors. (2) The amplified tryptamine-RNA... 

In order to get some information about the fate of silylenes S-la-d in the presence of a second molecule of methyl halide 6a-d, we checked whether silylenes S-la-d can experience stabilization by donor/acceptor interaction with 6a-d. Indeed, the two partners form weak donor/acceptor complexes 7a-d. That means that if S-la-d is created in a matrix at very low temperature in the presence of an excess of a methyl halide 6a-d, complexes like 7a-d should be present. Such a solvation might be the prerequisite for the direct synthesis of silanes 8a-d. These compounds represent the global minima on the CiHaSiX potential energy surfaces and are expected to be generated fl-om the two educt molecules S-la-d and methyl halide 6a-d in rather exothermic (AH, = 65-95 kcal moP ) processes. In the chlorine series (Scheme 1) the value is 73.9 kcal moP. ... 

Calibration Changes of flux +1- Absence of flux monitor (y spectro.) or check of Compton effect (X-ray spectro.) Flux monitors added in the irradiation process matrix matching for major elements in energy dispersive X-ray fluorescence... 

Computations for molecules for which the potential function is symmetric are facilitated by the fact that the Hamiltonian can be factored into two matrices-one containing even values of the vibrational quantum number n, the other odd values. Experience has shown that in this case basis sets of 30 X 30 to 35 X 35 for each matrix will be sufficient to obtain accurate energy levels up to at least n = 15. The accuracy of the eigenvalues, of course, should be checked by comparison of results obtained from basis sets of different sizes. Reid16 outlines other... 

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