STUDY OF QUANTUM MECHNICAL PARAMETERS OF 1, 1ʹ BIS (THIOCYNATO MERCURIO) FERROCENE WITH THE HELP OF DENSITY FUNCTION THEORY

Autor:	N B Nagarkar, A K Singh, M B Singh
Rok vydání:	2022
Zdroj:	Journal of Advanced Scientific Research. 13:149-152
ISSN:	0976-9595
Popis:	Recently density function theory attained great prominence in quantum chemistry research. Calculation of quantum mechanical parameters viz. energies of binding orbitals, heat of formation, total energy, electronic energy, core-core repulsion etc. have been done with the help of density function theory using CAChe software for the complex 1,1ʹ bis (thiocyanatomercurio) ferrocene. Bonding orbital energies and core-core repulsion values indicate the comparative stability of the complexes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::2bee5a6b972166976d88a9bb9b702cea https://doi.org/10.55218/jasr.202213220 Zobrazit plný text záznamu Plný text ve formátu PDF