An application of the computer algebra system Maple for calculations on atomic and molecular systems
β Scribed by Hazel Cox; Stephen J. Smith; Brian T. Sutcliffe
- Book ID
- 107745611
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 1004 KB
- Volume
- 84
- Category
- Article
- ISSN
- 0010-4655
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
An application of the intermediate Hamiltonian method is reported in estimation of the lower bounds to the potential energy curve of the hydrogen molecule ion. An improvement of the method and its limitation are also discussed.
Symmetric functions can be considered as operators acting on the ring of polynomials with coefficients in R. We present the package SFA, an implementation of this action for the computer algebra system Maple. As an example, we show how to recover different classical expressions of Lagrange inversion
## Abstract Starting from the bond polarization theory (BPT), a new semiempirical method for the calculation of net atomic charges is developed. The bond polarization theory establishes a linear dependence of atomic charges from the bond polarization energy. This energy is calculated from the hybri
Operating system or monitor under which the program is executed: OS 360 Programming languages used? FORTRAN IV High speed store required: 31 000 words. No. of bits in word: 64 Is the program overlaid? Yes No. of magnetic tapes required: 2 What other peripherals are used? Card Reader; Line Printer No