Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections
Abstract
Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D{sub e} of 24 diatomic molecules and ions. The calculated values of D{sub e} are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond lengths r{sub e}, and harmonic frequencies w{sub e} are also calculated for a few selected molecules. The calculations at the fourth-order-Moller-Plesset approximation (MP4) have consistently recovered about 95-99% of the experimental values for D{sub e}, compared to as low as 75% without use of bond functions. The calculated values of r{sub 3} are typically 0.01 {Angstrom} larger than the experimental values, and the calculated values of w{sub e} are over 95% of the experimental values. 37 refs., 2 tabs.
- Authors:
-
- Boston College, Chestnut Hill, MA (United States)
- Harvard Univ., Cambridge, MA (United States)
- Publication Date:
- OSTI Identifier:
- 274089
- Resource Type:
- Journal Article
- Journal Name:
- International Journal of Quantum Chemistry
- Additional Journal Information:
- Journal Volume: 57; Journal Issue: 2; Other Information: PBD: 15 Jan 1996
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 40 CHEMISTRY; 66 PHYSICS; CHEMICAL BONDS; DISSOCIATION ENERGY; MATHEMATICAL MODELS; CORRECTIONS; BOND LENGTHS
Citation Formats
Li, Z, Pan, Y K, and Tao, F M. Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections. United States: N. p., 1996.
Web. doi:10.1002/(SICI)1097-461X(1996)57:2<207::AID-QUA6>3.3.CO;2-G.
Li, Z, Pan, Y K, & Tao, F M. Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections. United States. https://doi.org/10.1002/(SICI)1097-461X(1996)57:2<207::AID-QUA6>3.3.CO;2-G
Li, Z, Pan, Y K, and Tao, F M. 1996.
"Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections". United States. https://doi.org/10.1002/(SICI)1097-461X(1996)57:2<207::AID-QUA6>3.3.CO;2-G.
@article{osti_274089,
title = {Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections},
author = {Li, Z and Pan, Y K and Tao, F M},
abstractNote = {Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D{sub e} of 24 diatomic molecules and ions. The calculated values of D{sub e} are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond lengths r{sub e}, and harmonic frequencies w{sub e} are also calculated for a few selected molecules. The calculations at the fourth-order-Moller-Plesset approximation (MP4) have consistently recovered about 95-99% of the experimental values for D{sub e}, compared to as low as 75% without use of bond functions. The calculated values of r{sub 3} are typically 0.01 {Angstrom} larger than the experimental values, and the calculated values of w{sub e} are over 95% of the experimental values. 37 refs., 2 tabs.},
doi = {10.1002/(SICI)1097-461X(1996)57:2<207::AID-QUA6>3.3.CO;2-G},
url = {https://www.osti.gov/biblio/274089},
journal = {International Journal of Quantum Chemistry},
number = 2,
volume = 57,
place = {United States},
year = {Mon Jan 15 00:00:00 EST 1996},
month = {Mon Jan 15 00:00:00 EST 1996}
}