Titlebook: Computational Methods in Chemistry; Joachim Bargon Book 1980 Springer Science+Business Media New York 1980 Isomer.chemistry.computational

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書目名稱Computational Methods in Chemistry影響因子(影響力)




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書目名稱Computational Methods in Chemistry被引頻次




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書目名稱Computational Methods in Chemistry讀者反饋




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史前

Computed Physical Properties of Small Molecules,lar property. Even if one uses a good approximate solution of the many-electron Schr?dinger 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

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-

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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

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