2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1997

Ab initio calculation of the low-lying electronic states of the ZrN molecule

Authors: A. Farhat, M. Korek, M.A.L. Marques, and S.N. Abdul-Al

Ref.: Can. J. Chem. 90, 631-639 (2012)

Abstract: An ab initio calculation of the low-lying electronic states of zirconium nitride (ZrN) were performed by using a complete active space self-consistent field with multireference single and double excitation configuration interaction (MRSDCI). The potential energy curves of 21 low-lying electronic states of the ZrN molecule with different spin and spatial symmetries, in the representation 2s+1Λ(+/−) and below 30000 cm–1, were identified. The harmonic frequency (ωe), the equilibrium internuclear distance (Re), the rotational constants (Be), the electronic energy with respect to the ground state (Te), and the permanent dipole moment (µ) were calculated for the considered electronic states. The comparison of these values with those available in the literature shows a very good agreement with either theoretical or experimental data. Fifteen new electronic states were studied here for the first time.

Citations: 10 (Google scholar)

DOI: 10.1139/v2012-036

URL: www.nrcresearchpress.com

Download

Bibtex:

@article{Farhat_2012,
	doi = {10.1139/v2012-036},
	url = {https://doi.org/10.1139%2Fv2012-036},
	year = 2012,
	month = {jul},
	publisher = {Canadian Science Publishing},
	volume = {90},
	number = {7},
	pages = {631--639},
	author = {A. Farhat and M. Korek and M.A.L. Marques and S.N. Abdul-Al},
	title = {Ab initio calculation of the low-lying electronic states of the {ZrN} molecule},
	journal = {Canadian Journal of Chemistry}
}