Electronic excitation in a syn-tetrasilane: 1,1,2,2,3,3, 4,4-octamethyltetrasilacyclopentane

Autor:	M.C. Piqueras, Josef Michl, R. Crespo
Rok vydání:	2007
Předmět:	Valence (chemistry) Chemistry Excited state Density functional theory Complete active space Physical and Theoretical Chemistry Atomic physics Excitation Molecular electronic transition
Zdroj:	Theoretical Chemistry Accounts. 118:81-87
ISSN:	1432-2234 1432-881X
DOI:	10.1007/s00214-007-0246-1
Popis:	We present a multistate complete active space second-order perturbation theory (MS-CASPT2) study of the low-lying valence excited states of a peralkylated tetrasilacyclopentane, c-(CH2Si4Me8) (1). The lowest-lying calculated valence excited states are located in the 37,400–50,500 cm−1 region, in perfect agreement with experimental observations, 38,600–50,000 cm−1. The MS-CASPT2 results provide a very good description of the nature, intensity, and position of the observed absorption bands, including the recently detected fourth electronic transition. The computational results have been used as a benchmark for evaluating a time-dependent density functional theory (TD-DFT) procedure suitable for calculations on longer oligosilanes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::0ef494e66c36c93e8403acc42b9e7a19 https://doi.org/10.1007/s00214-007-0246-1 Zobrazit plný text záznamu Plný text ve formátu PDF