PM3 (Chemistry)
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Please note that the content of this book primarily consists of articles available from Wikipedia or other free sources online. PM3, or Parameterized Model number 3, is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential Diatomic Overlap integral approximation.The PM3 method uses the same formalism and equations as the AM1 method. The only differences are: 1) PM3 uses two Gaussian functions for the core repulsion function, instead of the variable number used by AM1 (which uses between one and four Gaussians per element); 2) the numerical values of the parameters are different. The other differences lie in the philosophy and methodology used during the parameterization: whereas AM1 takes some of the parameter values from spectroscopical measurements, PM3 treats them as optimizable values.
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GarantieWeitere Informationen
- Allgemeine Informationen
- GTIN 09786131050732
- Editor Lambert M. Surhone, Miriam T. Timpledon, Susan F. Marseken
- Genre Chemie
- Größe H220mm x B220mm
- EAN 9786131050732
- Format Fachbuch
- Titel PM3 (Chemistry)
- Herausgeber Betascript Publishing
- Anzahl Seiten 64
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