ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The concept of two particle transition density (TPTD) and two particle bond order (TPBO) is introduced and formally developed in order to extend the considerations of Callis, Scott, and Albrecht [1] to two particle interactions. These interactions may become important if the TPTD (TPBO) for one particle effects is small or the perturbation considered is essentially a two particle perturbation. As an example the geometric deformation of annulene perimeters is studied in detail. This deformation can be interpreted as a two particle perturbation because one particle effects do not contribute considerably. As a result of the perturbation characteristic energy shifts of the four lowest electronic singlet excitations depending on the type of deformation can be observed.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290526
