𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On multidimensional avoided crossings of potential energy surfaces

✍ Scribed by E. Ohrendorf; L.S. Cederbaum; H. Köppel

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
739 KB
Volume
151
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

In polyatomic molecules, the Wigner-van Neumann non-crossmg rule is generally relaxed because of the cxistcncc of more than a single nuclear coordinate. Potential energy surfaces may or may not intersect. There is an interesting class of states where an intersection cannot occur if only the dominant electronic configurations are considered. A general way to analyze the influence of all other electronic configurations is presented. A multidimensional avoided crossing in the ethylene dication is discussed as an illustrative example.

📜 SIMILAR VOLUMES

Finding saddles on multidimensional pote
Finding saddles on multidimensional potential surfaces
✍ R.S. Berry; Heidi L. Davis; Thomas L. Beck 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 474 KB

A method is presented which directly locates saddle points on multidimensionl potential energy surfaces. The method is simple to implement and can be used whenever steepest decent quenches are applicable. As an example, it is applied to a molecular dynamics study of the low-energy isomerizations of

Explorations on the multidimensional pot
Explorations on the multidimensional potential energy surface of a chiral stationary phase
✍ Kenny B. Lipkowitz; David A. Demeter; Jo. M. Landwer; Carol A. Parish; Thomas Da 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 354 KB

The multidimensional potential energy surface for a soluble analog of a chiral phase is computed with MM2 and MNDO. Minimum energy conformations are located. The minimum energy reaction pathway between these forms is located, and the templating ability of these phases is described.