Ab initio excitation spectrum of the CO–Ar van der Waals molecule

Autor:	José Luis Paz, Antonio J. Hernández, Henry J. Castejon, Mary C. Salazar
Rok vydání:	2006
Předmět:	Chemistry Van der Waals molecule Ab initio Condensed Matter Physics Supermolecule Biochemistry Molecular physics symbols.namesake Ab initio quantum chemistry methods Excited state symbols Physical and Theoretical Chemistry Atomic physics van der Waals force Ground state Excitation
Zdroj:	Journal of Molecular Structure: THEOCHEM. 801:1-5
ISSN:	0166-1280
DOI:	10.1016/j.theochem.2006.08.021
Popis:	In the present contribution, we performed ab initio calculations at the CCSD(T) level of theory in the framework of the supermolecule approach on the weakly bound CO–Ar van der Waals (vdW) complex in its “near T-shaped” most-stable ground state structure. The corresponding vertical excitation energies from the ground CO(X 1 Σ)–Ar( 1 S) to the excited CO(A 1 Π)–Ar( 1 S) and CO(A 3 Π)–Ar( 1 S) states are calculated as a guideline for future theoretical and experimental work.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6ac6294413bef5b5207855669a5df3f9 https://doi.org/10.1016/j.theochem.2006.08.021 Zobrazit plný text záznamu Full Text from ScienceDirect