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Computed Physical Properties of Small Molecules,lar property. Even if one uses a good approximate solution of the many-electron Schrödinger equation, the numerical values of physical properties of molecules may exhibit errors which are hardly predictable from . arguments. This is not surprising if one considers the numerous approximations that ar史前 发表于 2025-3-22 19:29:03
Calculation of Electronically Excited States in Molecules: Intensity and Vibrational Structure of Sf molecular spectra with respect to transition energy, vibrational structure and intensity. A short introduction is given into the general theoretical procedure which has been found to be applicable for the treatment of any excited or ionized state regardless of its spatial characteristics (valence-外科医生 发表于 2025-3-22 23:38:51
The Application of Ab Initio Quantum Chemistry to Problems of Current Interest Raised by Experimentpectroscopy to surface chemistry. The focus of this paper will be on the kinds of results that can be obtained rather than on details of the computations. This will be achieved by presenting the results of a few representative studies performed recently at the San Jose Laboratory. We shall consider外向者 发表于 2025-3-23 03:40:27
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