ISSN:
0020-7608
Keywords:
time-dependent density-functional theory
;
excited state surfaces
;
avoided crossings
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
This work reports the first density-functional theory (DFT) treatment of excited-state potential energy surfaces exhibiting avoided crossings. Time-dependent DFT (TD-DFT) results, using a recently proposed asymptotically corrected local density approximation functional, are compared with multireference doubles configuration interaction (MRD-CI) results for the 1A1 manifold of the CO stretching curves of planar formaldehyde. TD-DFT is found to reproduce the qualitative features essential for understanding the spectroscopy of this manifold, specifically the strong mixing of the 1(π, π*) with Rydberg transitions and the resultant avoided crossings. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 933-941, 1998
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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