ChemInform Abstract: Electronically Excited States of Ethylene

Autor:	James B. Foresman, Kenneth B. Wiberg, William A. Chupka, Christopher M. Hadad
Rok vydání:	2010
Předmět:	Ethylene Chemistry Stereochemistry Charge density chemistry.chemical_element General Medicine Configuration interaction Quantitative Biology::Genomics chemistry.chemical_compound Excited state Physics::Atomic and Molecular Clusters Atomic physics Adiabatic process Carbon Basis set
Zdroj:	ChemInform. 24
ISSN:	0931-7597
DOI:	10.1002/chin.199315056
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
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f2e477e054da5671d01d6b4db31df145 https://doi.org/10.1002/chin.199315056 Zobrazit plný text záznamu Plný text