The split hamiltonian matrix method and the interaction between two hydrogen atoms
β Scribed by K. Pecul
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 242 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
The hnmiltonian matrix in the Ritz variational equation js split into the 9mpcrturbedtt and "perturbed" parts. and now mstsix equations are derived. The Pauli principle and symmetry are properly taken into :tccount, The cnkulstcd energies of the intern&ion between the two hydrogen atoms are in good ngreement with the varintional results.
π SIMILAR VOLUMES
It was found, that contracted gaussian functions with scaled esponents lead to good binding energy curves of the hydrqen molecuIc and thnt the scaling parameters of the esponer?ts of gaussixn fultrtions are very similar to the scaling puameters of the Slnter orbitals, mainly for s-type functions. A
Potential energy curves far the ground state X ' Bgf and for the b "Et state of the hydrogen molecule have been cakulated for internuclear distances 6 4 R Q 12 au. The wavefunctions were represented by 60-term expansions in elliptic coordinates including the interelectronic distance. Improvement ove
The relation between the variation-perturbation method and sum rule methods is explored. Thevariation-perturbation method is a simple method which yields accurate numerical results for all higher-order multipole dispersion coefficients. T&is method is related to a method which obtains bounds on dis