Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations
Abstract
In the present work, the authors present results of all-electron ab initio CASSCF calculations of nine electronic states of the molecule YN. Also reported are the spectroscopic constants derived on the basis of the calculated potential energies. The predicted electronic ground state is [sup 1][summation][sup +], and this state is found to be separated from the excited states [sup 3][summation][sup +], [sup 3][product], and [sup 1][product] by 5177, 9290, and 9915 cm[sup -1], respectively. The chemical bond in the YN molecule is polar with charge transfer from Y to N, giving rise to a dipole moment of 8.19 Debye at 3.3 au in the [sup 1][summation][sup +] ground state. The chemical bond in the [sup 1][summation][sup +] ground state is basically a double bond composed of two [pi] bond. The dissociation energy of the YN molecule has been derived as 4.59 eV. 5 figs., 5 tabs.
- Authors:
-
- The Engineering Academy of Denmark, Lyngby (Denmark)
- Texas A M Univ., College Station (United States)
- Publication Date:
- OSTI Identifier:
- 6216714
- Resource Type:
- Journal Article
- Journal Name:
- International Journal of Quantum Chemistry; (United States)
- Additional Journal Information:
- Journal Volume: 46:1; Journal ID: ISSN 0020-7608
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; YTTRIUM NITRIDES; ELECTRONIC STRUCTURE; BONDING; DIPOLE MOMENTS; DISSOCIATION ENERGY; EXCITED STATES; GROUND STATES; MATHEMATICAL MODELS; SELF-CONSISTENT FIELD; ENERGY; ENERGY LEVELS; FABRICATION; JOINING; NITRIDES; NITROGEN COMPOUNDS; PNICTIDES; TRANSITION ELEMENT COMPOUNDS; YTTRIUM COMPOUNDS; 400201* - Chemical & Physicochemical Properties
Citation Formats
Shim, I, and Gingerich, K A. Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations. United States: N. p., 1993.
Web. doi:10.1002/qua.560460115.
Shim, I, & Gingerich, K A. Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations. United States. https://doi.org/10.1002/qua.560460115
Shim, I, and Gingerich, K A. 1993.
"Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations". United States. https://doi.org/10.1002/qua.560460115.
@article{osti_6216714,
title = {Electronic states and nature of bonding in the molecule YN by all-electron ab initio CASSCF calculations},
author = {Shim, I and Gingerich, K A},
abstractNote = {In the present work, the authors present results of all-electron ab initio CASSCF calculations of nine electronic states of the molecule YN. Also reported are the spectroscopic constants derived on the basis of the calculated potential energies. The predicted electronic ground state is [sup 1][summation][sup +], and this state is found to be separated from the excited states [sup 3][summation][sup +], [sup 3][product], and [sup 1][product] by 5177, 9290, and 9915 cm[sup -1], respectively. The chemical bond in the YN molecule is polar with charge transfer from Y to N, giving rise to a dipole moment of 8.19 Debye at 3.3 au in the [sup 1][summation][sup +] ground state. The chemical bond in the [sup 1][summation][sup +] ground state is basically a double bond composed of two [pi] bond. The dissociation energy of the YN molecule has been derived as 4.59 eV. 5 figs., 5 tabs.},
doi = {10.1002/qua.560460115},
url = {https://www.osti.gov/biblio/6216714},
journal = {International Journal of Quantum Chemistry; (United States)},
issn = {0020-7608},
number = ,
volume = 46:1,
place = {United States},
year = {Fri Jan 01 00:00:00 EST 1993},
month = {Fri Jan 01 00:00:00 EST 1993}
}