Volume 8, Issue 2
Accurate ab initio-based potential energy curve and spectroscopic properties of NO(X2Π) via extrapolation to the complete basis set limit

H.Y. Ma , L. Guo , Q. Guo & Y. Q. Li

J. At. Mol. Sci., 8 (2017), pp. 75-83.

Published online: 2017-08

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  • Abstract
The potential energy curves (PECs) of NO (X²Π) have been studied employing a multi-reference configuration interaction method with the Davidson correction and with a series of Dunning's correlation-consistent basis sets: aug-c.c.-pvxz(x=T, Q, 5 and 6). Then computed PECs are extrapolated to the complete basis set limit. PECs are used to reduce the analytical potential energy functions (APEFs), accurate extended Hartree-Fork methods have been used to investigate electronic structure spectroscopy. Through the use of the extended Hartree-Fock approximate correlation energy method to fit APEF, we can calculate the spectroscopic parameters, consisting with the experimental and theoretical results, and we can also get the vibrational energy levels, classical turning points, centrifugal distortion constants and inertial rotation. Our calculations are sufficient to close into experimental data from other reference, so the results can supply a useful reference for future experiments.
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@Article{JAMS-8-75, author = {}, title = {Accurate ab initio-based potential energy curve and spectroscopic properties of NO(X2Π) via extrapolation to the complete basis set limit}, journal = {Journal of Atomic and Molecular Sciences}, year = {2017}, volume = {8}, number = {2}, pages = {75--83}, abstract = {The potential energy curves (PECs) of NO (X²Π) have been studied employing a multi-reference configuration interaction method with the Davidson correction and with a series of Dunning's correlation-consistent basis sets: aug-c.c.-pvxz(x=T, Q, 5 and 6). Then computed PECs are extrapolated to the complete basis set limit. PECs are used to reduce the analytical potential energy functions (APEFs), accurate extended Hartree-Fork methods have been used to investigate electronic structure spectroscopy. Through the use of the extended Hartree-Fock approximate correlation energy method to fit APEF, we can calculate the spectroscopic parameters, consisting with the experimental and theoretical results, and we can also get the vibrational energy levels, classical turning points, centrifugal distortion constants and inertial rotation. Our calculations are sufficient to close into experimental data from other reference, so the results can supply a useful reference for future experiments.}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.080117.091717a}, url = {http://global-sci.org/intro/article_detail/jams/10574.html} }
TY - JOUR T1 - Accurate ab initio-based potential energy curve and spectroscopic properties of NO(X2Π) via extrapolation to the complete basis set limit JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 75 EP - 83 PY - 2017 DA - 2017/08 SN - 8 DO - http://doi.org/10.4208/jams.080117.091717a UR - https://global-sci.org/intro/article_detail/jams/10574.html KW - -- AB - The potential energy curves (PECs) of NO (X²Π) have been studied employing a multi-reference configuration interaction method with the Davidson correction and with a series of Dunning's correlation-consistent basis sets: aug-c.c.-pvxz(x=T, Q, 5 and 6). Then computed PECs are extrapolated to the complete basis set limit. PECs are used to reduce the analytical potential energy functions (APEFs), accurate extended Hartree-Fork methods have been used to investigate electronic structure spectroscopy. Through the use of the extended Hartree-Fock approximate correlation energy method to fit APEF, we can calculate the spectroscopic parameters, consisting with the experimental and theoretical results, and we can also get the vibrational energy levels, classical turning points, centrifugal distortion constants and inertial rotation. Our calculations are sufficient to close into experimental data from other reference, so the results can supply a useful reference for future experiments.
H.Y. Ma , L. Guo , Q. Guo & Y. Q. Li. (2019). Accurate ab initio-based potential energy curve and spectroscopic properties of NO(X2Π) via extrapolation to the complete basis set limit. Journal of Atomic and Molecular Sciences. 8 (2). 75-83. doi:10.4208/jams.080117.091717a
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