Benzene–argon triplet intermolecular potential energy surface

Autor:	Javier López Cacheiro, Jan Makarewicz, Henrik Koch, Poul Jørgensen, Berta Fernández, Kasper Hald
Přispěvatelé:	López Cacheiro, Javier, Fernández, Berta, Koch, Henrik, Makarewicz, Jan, Hald, Kasper, Jørgensen, Poul
Rok vydání:	2003
Předmět:	Coupled cluster Chemistry Excited state Atom Intermolecular force Singlet fission General Physics and Astronomy Singlet state Physical and Theoretical Chemistry Atomic physics Triplet state Ground state Atomic and Molecular Physics and Optics
Zdroj:	Cacheiro, J L, Fernández, B, Koch, H, Makarewicz, J, Hald, K & Jørgensen, P 2003, ' Benzene-argon triplet intermolecular potential energy surface ', Journal of Chemical Physics, vol. 119, pp. 4762-4767 .
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1594714
Popis:	The benzene–Ar lowest energy triplet state T1 intermolecular potential energy surface is evaluated using coupled cluster methods and the aug-cc-pVDZ basis set extended with a set of 3s3p2d1f1g midbond functions. This surface is characterized by an absolute minimum of −392.5 cm−1, where the argon atom is located on the benzene C6 axis at a distance of 3.5153 A, and has a general shape very close to the ground state S0 and the first singlet S1 excited state surfaces. Using the T1 potential, the intermolecular vibrational energy levels were evaluated and the results compared to those for the ground S0 and the excited S1 states. The calculated fundamental frequencies for the bending and the stretching modes are lower than those in the S1 state. The calculated data for the T1 state is expected to have the same accuracy as previously calculated data for the S1 state.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::769e9d60ea0f453b60ee1bc2861fd14e https://doi.org/10.1063/1.1594714 Zobrazit plný text záznamu