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:
Avoided crossing of adiabatic potential energy curves is considered. A new scheme for the adiabatic-diabatic transformation is developed that is based on an interpolation performed on reduced one-electron density matrices. The procedure is tested on the N2 molecule.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560320607