𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Discontinuities in computed potential energy curves

✍ Scribed by A.R. Gregory


Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
514 KB
Volume
11
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Artefacts in computed potential energy s
✍ A.R. Gregory; M.N. Paddon-Row πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 651 KB

Mathematical "non-analyticities" may occur in potential energy curves caicuiated by way of single configuration molecular orbital (MO) theory (at any level of sophistication), for processes in which the MO configuration is not conserved [I ] . Ways of avoiding these "non-analyticities" have been sug

Manganese hydride potential energy curve
✍ R.J. Blint; A.B. Kunz; M.P. Guse πŸ“‚ Article πŸ“… 1975 πŸ› Elsevier Science 🌐 English βš– 375 KB

The ~jotcntid energy curves of the 'Z+ and the 5Ei states of MnH are calculated using restricted Hnrtree-Fock, unrcstricted Haruee-Fock and the perfect pairin, c) m ~enerzlized valence bond methods. Both of thcsc states are bound, with the 'Z' lowest in energy. The bonding for both s:ates is to the

Potential energy curves for Li2
✍ D.K. Watson; C.J. Cerjan; S. Guberman; A. Dalgarno πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 502 KB
Non-non-crossings in molecular potential
✍ G.J. Hatton; W.L. Lichten; N. Ostrove πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 338 KB

This article points out a new aspect of approximate calculations of molecular potential curves\_ Two curves that cross in an exact solution of the ekctronic wave equation may avoid each other when an approsimate method is used. This is in direct contradiction to the usual interpretation of the van N