Electronically excited states of ethylene

Autor:	Kenneth B. Wiberg, William A. Chupka, Christopher M. Hadad, James B. Foresman
Rok vydání:	1992
Předmět:	Electronic correlation Chemistry Gaussian orbital General Engineering Charge density Electronic structure Configuration interaction Quantitative Biology::Genomics Excited state Physics::Atomic and Molecular Clusters Physical and Theoretical Chemistry Atomic physics Rydberg state Basis set
Zdroj:	The Journal of Physical Chemistry. 96:10756-10768
ISSN:	1541-5740 0022-3654
DOI:	10.1021/j100205a032
Popis:	The transition energies for ethylene have been calculated via configuration interaction including all singly excited configurations (CIS) using a variety of basos sets. The minimum requirement for a satisfactory basis set is 6-311 (2+)G * having two sets of diffuse functions on the carbon atoms. The excited states were examined via charge density difference plots. The CIS and MP2-corrected CIS (CIS-MP2) methods provided good agreement with experiment for both vertical and adiabatic energies
Databáze:	OpenAIRE
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