Potential Energy Curves and Spectroscopic Properties of C-2 Studied by Configuration Interaction Method

Autor:	Fei Long Wu, Wei Xin Shi, Qing Shi Wang, Chuanliang Li, Ji Lin Wei
Rok vydání:	2015
Předmět:	Physics Basis (linear algebra) Excited state General Medicine Configuration interaction Single point Atomic physics Reference configuration Ground state Potential energy Energy (signal processing)
Zdroj:	Applied Mechanics and Materials. 737:105-109
ISSN:	1662-7482
Popis:	Using multi reference configuration interaction (MRCI) method, with aug-cc-pV5Z, aug-cc-pv6z, aug-cc-pcv5z, aug-cc-pcv6z basis sets etc., the single point energy of the ground state and the first excited state and second excited state of C-2are calculated. Then LEVEL program is used to fit out the spectroscopic constants of three states. Results obtained by MRCI/aug-cc-pcv5z-dk method are close to the experimental values.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::297a42ca87407d4398c47e102f05072b https://doi.org/10.4028/www.scientific.net/amm.737.105 Zobrazit plný text záznamu