✦ LIBER ✦
An integral-partitioned multiple perturbation theory: calculations on boron hydrides
✍ Scribed by John M. Cullen; W.N. Lipscomb; Michael C. Zerner
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 411 KB
- Volume
- 125
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Rayleigh-S&r&-linger
multiple perturbation theory is examined with the size of the electron-interaction integrals determining the partitioning of the Hamiltonian. Ab initio applications of fourth-order theory for BH,, and,Hs using a localized orbital basis show that increasing size of the system reduces the percentage of integrals needed without substantial loss of accuracy. With 12% of the integrals the deviation from the conventional fourth-order calculation for B,H, is as little as 3 millihartrce.