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By P. Schmelcher, L. S. Cederbaum, U. Kappes (auth.), E. S. Kryachko, J. L. Calais (eds.)

The rivers run into the ocean, but the ocean isn't complete Ecclesiastes what's quantum chemistry? the simple resolution is that it really is what quan­ tum chemists do. however it needs to be admitted, that during distinction to physicists and chemists, "quantum chemists" appear to be a slightly ill-defined class of scientists. Quantum chemists are roughly physicists (basically theoreticians), roughly chemists, and by way of huge, computationists. yet before everything, we, quantum chemists, are awake beings. We might effectively wager that quantum chemistry used to be one of many first parts within the average sciences to lie at the limitations of many disciplines. We may perhaps definitely declare that quantum chemists have been the 1st to take advantage of pcs for rather huge scale calculations. The scope of the issues which quantum chemistry needs to reply to and which, by way of its special nature, in simple terms quantum chemistry can in simple terms solution is becoming day-by-day. Retrospectively we could wager that a lot of these difficulties meet an everyday want, or are say, technical in a few experience. the remaining are basic or conceptual. The everyday life of so much quantum chemists is generally jam-packed with greedy the roughly technical difficulties. however it is at the least as very important to dedicate it slow to the opposite form of difficulties whose answer will open up new views for either quantum chemistry itself and for the typical sciences in general.

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10) ;(p, +l[8Xr,J))'1q>1) 2:'kt, (q>, I(;(p, +~ [8 xr,J))' Iq>,) c= 2~~o . 16) where we have used the notation of eq. 14). (Note that the summation index n is used for the electronic coordinates (momenta) which refer to individual nucleus of an atom whereas the summation indices ij are used for electronic coordinates (momenta) which refer to the molecular center of mass of nuclei). The most important property of Ad in eq. 7). If we insert eq. (4. 7) (for X =0) and neglect only the off-diagonal coupling elements or equivalently, if we add Ad to Ej =E in eq.

In the presence of a magnetic field eq. 20) In contrast to the field-free case the electronic wave functions l

The electronic energy possesses then a local minimum at 0 =O. Only for very small internuclear distances and/or positive magnetic quantum numbers Ma this extremum changes to a local maximum. If the third term in eq. (S. e. perturbation theory is still applicable, it depends on the adjacent energy eigenstates whether its contribution to the second derivative is positive or negative. For energetically nearlying states '1'13 (0) (~* IX) the third term in eq. 7) can become very large or even diverge.

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