Ab-initio potential energy curves of valence and Rydberg electronic states of the PO radical
Simulated vibrational spectra of PO (transitions between ground state and valence doublet and Rydberg states). [Display omitted] •Potential energy curves have been calculated and for 13 electronic states of PO radical.•Highly correlated ab initio methods MRCI/aV5Z are used.•The spectroscopic constan...
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| Published in: | Computational and theoretical chemistry Vol. 1049; pp. 102 - 108 |
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01-12-2014
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| Abstract | Simulated vibrational spectra of PO (transitions between ground state and valence doublet and Rydberg states). [Display omitted]
•Potential energy curves have been calculated and for 13 electronic states of PO radical.•Highly correlated ab initio methods MRCI/aV5Z are used.•The spectroscopic constants and vibrational energy levels determined.•The spin-orbit couplings between interacting states are calculated.•The theoretical vibrational spectrum shows very intense peaks involving the Rydberg states.
This paper reports a theoretical study of the electronic states of PO radical. Highly correlated ab initio methods were used for mapping the potential energy curves. Internally contracted multi-reference configuration interaction method with the augmented correlation-consistent basis set (aV5Z) has been employed to carry out the study. After the nuclear motion treatment, the spectroscopic constants and the vibrational energy levels of the doublet and quartet electronic states are determined. The calculated values have been found in a good agreement with the existing experimental and theoretical results. The spin-orbit couplings between interacting states were also determined in the region where the crossings of the potential energy curves occurs. These couplings are capable to induce predissociation processes involving quartet states and producing P and O atoms at their ground and low lying excited electronic states. The theoretical vibrational spectrum was predicted using the Franck Condon factors and the transition moments integrals. The calculated spectrum shows intense peaks involving the Rydberg states in complete accordance with the experiment. |
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| AbstractList | Simulated vibrational spectra of PO (transitions between ground state and valence doublet and Rydberg states). [Display omitted]
•Potential energy curves have been calculated and for 13 electronic states of PO radical.•Highly correlated ab initio methods MRCI/aV5Z are used.•The spectroscopic constants and vibrational energy levels determined.•The spin-orbit couplings between interacting states are calculated.•The theoretical vibrational spectrum shows very intense peaks involving the Rydberg states.
This paper reports a theoretical study of the electronic states of PO radical. Highly correlated ab initio methods were used for mapping the potential energy curves. Internally contracted multi-reference configuration interaction method with the augmented correlation-consistent basis set (aV5Z) has been employed to carry out the study. After the nuclear motion treatment, the spectroscopic constants and the vibrational energy levels of the doublet and quartet electronic states are determined. The calculated values have been found in a good agreement with the existing experimental and theoretical results. The spin-orbit couplings between interacting states were also determined in the region where the crossings of the potential energy curves occurs. These couplings are capable to induce predissociation processes involving quartet states and producing P and O atoms at their ground and low lying excited electronic states. The theoretical vibrational spectrum was predicted using the Franck Condon factors and the transition moments integrals. The calculated spectrum shows intense peaks involving the Rydberg states in complete accordance with the experiment. |
| Author | Izzaouihda, Safia Komiha, Najia Abou El Makarim, Hassna Lahmar, Souad Ghalila, Hassen |
| Author_xml | – sequence: 1 givenname: Safia surname: Izzaouihda fullname: Izzaouihda, Safia organization: LS3ME–Faculté des Sciences, Université Mohammed V Rabat Morocco, Morocco – sequence: 2 givenname: Hassna orcidid: 0000-0001-9567-9711 surname: Abou El Makarim fullname: Abou El Makarim, Hassna organization: LS3ME–Faculté des Sciences, Université Mohammed V Rabat Morocco, Morocco – sequence: 3 givenname: Najia orcidid: 0000-0001-7201-3845 surname: Komiha fullname: Komiha, Najia email: komiha@fsr.ac.ma organization: LS3ME–Faculté des Sciences, Université Mohammed V Rabat Morocco, Morocco – sequence: 4 givenname: Souad surname: Lahmar fullname: Lahmar, Souad organization: LSAMA–Faculté des Sciences, Tunis Al Manar, Tunisia – sequence: 5 givenname: Hassen surname: Ghalila fullname: Ghalila, Hassen organization: LSAMA–Faculté des Sciences, Tunis Al Manar, Tunisia |
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| CitedBy_id | crossref_primary_10_1016_j_jqsrt_2021_108002 crossref_primary_10_1016_j_cjph_2022_03_035 crossref_primary_10_3389_fspas_2024_1335464 crossref_primary_10_1080_00268976_2017_1280193 crossref_primary_10_3847_1538_4365_aac16a crossref_primary_10_1093_mnras_stw116 crossref_primary_10_1021_acs_jpca_0c06106 crossref_primary_10_1016_j_jqsrt_2017_07_015 |
| Cites_doi | 10.1016/0009-2614(88)87412-8 10.1063/1.454713 10.1063/1.1680276 10.1139/p74-023 10.1016/0378-4363(81)90073-5 10.1063/1.451096 10.1063/1.1680035 10.1086/521361 10.1016/0009-2614(88)85095-4 10.1080/00268976.2014.901567 10.1039/a901742i 10.1016/S0009-2614(00)01253-7 10.1016/0022-460X(70)90076-3 10.1063/1.444507 10.1002/qua.23040 10.1016/S0301-0104(00)00301-3 10.1016/j.jqsrt.2013.02.021 10.1007/978-1-4757-0961-2_2 10.1063/1.459065 10.1088/0953-4075/21/8/004 10.1016/0022-2852(78)90219-9 10.1080/00268976.2013.804216 10.1016/0019-1035(86)90111-9 10.1016/0009-2614(85)80025-7 10.1063/1.464744 10.1063/1.1679094 10.1016/0022-2852(78)90122-4 10.1063/1.1599341 10.1086/167570 10.1063/1.456153 10.1139/p73-323 10.1016/S0273-1177(99)80061-1 10.1016/0009-2614(83)87337-0 10.1063/1.455556 10.1016/0022-2852(80)90298-2 |
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| Keywords | Electronic states Potential energy curves Predissociation Spectroscopic constants Highly correlated quantum chemistry methods Spin-orbit couplings |
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| Snippet | Simulated vibrational spectra of PO (transitions between ground state and valence doublet and Rydberg states). [Display omitted]
•Potential energy curves have... |
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| Title | Ab-initio potential energy curves of valence and Rydberg electronic states of the PO radical |
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