By introducing the definition of the reciprocal basis vector, the unit operator can be established, allowing vectors and operators to be represented in matrix form, and the solution of equations can be reduced to a series of basis vector transformations. By using this method and discarding the const
Calculation and properties of non-orthogonal, strictly local molecular orbitals
β Scribed by Guido F. Smits; Cornelis Altona
- Publisher
- Springer
- Year
- 1985
- Tongue
- English
- Weight
- 642 KB
- Volume
- 67
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract A formalism is suggested of the soβcalled local symmetricized orbitals to be used for the construction of a symmetricized basis in molecular electronic structure calculations. The local symmetricized orbitals are defined as additive contributions to the symmetry orbitals of a molecule t
## Abstract An integral formula is derived involving a new type of determinantal function which reproduces the effect of the Young operator ΞΈ__NPN__. This result is used to calculate matrix elements between tableau functions of nonβorthogonal orbitals. Matrices which transform this representation i
The synthesis of and spectroscopic data on subazaporphyrins, subphthalocyanines, subnaphthalocyanines and their related compounds reported to date are summarized, together with the results of molecular orbital (MO) calculations from our laboratory. Thus the problems and key points in the synthesis o