Relativistic calculations of the potential energy curve and QED-corrections for the ground state of the CO molecule
Dulaev N. K.1,2, Tupitsyn I.I.1, Usov D. P.1, Ryzhkov A. M.1,2, Shabaev V. M.1,2
1St. Petersburg State University, St. Petersburg, Russia
2Konstantinov Petersburg Nuclear Physics Institute, National Research Center Kurchatov Institute, Gatchina, Russia
Email: st069071@student.spbu.ru
A non-empirical relativistic calculation of the potential energy curve of the ground X^1Σ+ state of the carbon monoxide (CO) molecule in the internuclear distances range RAB [0.5, 30.0] a.u. is performed. The calculation is carried out by the multireference configuration-interaction method in the basis of the Dirac-Fock-Sturm orbitals. For the entire specified range of distances, multi-electron quantum-electrodynamic corrections to the CO energy are calculated by the method of the model Lamb shift operator. The contributions of the quantum electrodynamic corrections to the value of the equilibrium internuclear distance RABe, the dissociation energy De and the vibrational constant ωe of the CO molecule are obtained. Keywords: relativistic effects, correlation effects, quantum-electrodynamics corrections, carbon monoxide.
- F. Combes. Annu. Rev. Astron. Astrophys., 29 (1), 195 (1991)
- H.J. Fraser, M.R.S. McCoustra, D.A. Williams. Astron. Geophys., 43 (2), 2.10 (2002)
- A.G.G.M. Tielens. Rev. Mod. Phys., 85 (3), 1021 (2013)
- T.R. Ayres, C. Plymate, C.U. Keller. Astrophys. J., Suppl. Ser., 165 (2), 618 (2006)
- J.R. Lyons, E. Gharib-Nezhad, T.R. Ayres. Nat. Commun., 9 (1), 908 (2018)
- T.M. Dame, D. Hartmann, P. Thaddeus. Astrophys. J., 547 (2), 792 (2001)
- K.S. Olsen, F. Lefevre, F. Montmessin, A.A. Fedorova, A. Trokhimovskiy, L. Baggio, O. Korablev, J. Alday, C.F. Wilson, F. Forget, D.A. Belyaev, A. Patrakeev, A.V. Grigoriev, A. Shakun. Nat. Geosci., 14 (2), 67 (2021)
- A. Vandaele, A. Mahieux, S. Chamberlain, B. Ristic, S. Robert, I. Thomas, L. Trompet, V. Wilquet, J. Bertaux. Icarus, 272, 48 (2016)
- P. Giacobbe, M. Brogi, S. Gandhi, P.E. Cubillos, A.S. Bonomo, A. Sozzetti, L. Fossati, G. Guilluy, I. Carleo, M. Rainer, A. Harutyunyan, F. Borsa, L. Pino, V. Nascimbeni, S. Benatti, K. Biazzo, A. Bignamini, K.L. Chubb, R. Claudi, R. Cosentino, E. Covino, M. Damasso, S. Desidera, A.F.M. Fiorenzano, A. Ghedina, A.F. Lanza, G. Leto, A. Maggio, L. Malavolta, J. Maldonado, G. Micela, E. Molinari, I. Pagano, M. Pedani, G. Piotto, E. Poretti, G. Scandariato, S.N. Yurchenko, D. Fantinel, A. Galli, M. Lodi, N. Sanna, A. Tozzi. Nature, 592 (7853), 205 (2021)
- D.D. Parrish. In: The Tropospheric Chemistry of Ozone in the Polar Regions, ed. by H. Niki, K.H. Becker. (Springer Berlin Heidelberg, Berlin, Heidelberg, 1993), p. 155
- B.J. Finlayson-Pitts, J.N. Pitts. Science, 276 (5315), 1045 (1997)
- M. Pommier, K.S. Law, C. Clerbaux, S. Turquety, D. Hurtmans, J. Hadji-Lazaro, P.F. Coheur, H. Schlager, G. Ancellet, J.D. Paris, P. Nedelec, G.S. Diskin, J.R. Podolske, J.S. Holloway, P. Bernath. Atmos. Chem. Phys., 10 (21), 10655 (2010)
- C. Beale, E. Buzan, C. Boone, P. Bernath. J. Mol. Spectrosc., 323, 59 (2016)
- K.L. Ebi, G. McGregor. Environ. Health Perspect., 116 (11), 1449 (2008)
- C. Clerbaux, M. George, S. Turquety, K.A. Walker, B. Barret, P. Bernath, C. Boone, T. Borsdorff, J.P. Cammas, V. Catoire, M. Coffey, P.F. Coheur, M. Deeter, M. De Mazi\`ere, J. Drummond, P. Duchatelet, E. Dupuy, R. de Zafra, F. Eddounia, D.P. Edwards, L. Emmons, B. Funke, J. Gille, D.W.T. Griffith, J. Hannigan, F. Hase, M. Hopfner, N. Jones, A. Kagawa, Y. Kasai, I. Kramer, E. Le Flochmoen, N.J. Livesey, M. Lopez-Puertas, M. Luo, E. Mahieu, D. Murtagh, P. Nedelec, A. Pazmino, H. Pumphrey, P. Ricaud, C.P. Rinsland, C. Robert, M. Schneider, C. Senten, G. Stiller, A. Strandberg, K. Strong, R. Sussmann, V. Thouret, J. Urban, A. Wiacek. Atmos. Chem. Phys., 8 (9), 2569 (2008)
- H.P. Krupenie, S. Weissman. J. Chem. Phys., 43 (5), 1529 (1965)
- C. Chackerian, D. Goorvitch. NASA Tech Memo, (1982)
- B. Bussery, M. Rosenkrantz, D. Konowalow, M. Aubert-frecon. Chem. Phys., 134 (1), 7 (1989)
- J.A. Coxon, G. Hajigeorgiou. J. Chem. Phys., 121 (7), 2992 (2004)
- P.G. Hajigeorgiou. J. Mol. Spectrosc., 330, 4 (2016)
- P.G. Hajigeorgiou. Int. J. Quantum Chem., 118 (4), e25498 (2017)
- V.V. Meshkov, A.V. Stolyarov, A.Y. Ermilov, E.S. Medvedev, V.G. Ushakov, I.E. Gordon. J. Quant. Spectrosc. Radiat. Transf., 217, 262 (2018)
- M.E. Rosenkrantz, J.E. Bohr, D.D. Konowalow. Theor. Chim. Acta, 82 (1), 153 (1992)
- M. Rerat, B. Bussery, M. Frecon. J. Mol. Spectrosc., 182 (2), 260 (1997)
- E.A. Konovalova, Y.A. Demidov, A.V. Stolyarov, Opt. Spectrosc., 125 (4), 470 (2018)
- V.G. Ushakov, V.V. Meshkov, A.Y. Ermilov, A.V. Stolyarov, I.E. Gordon, E.S. Medvedev. Phys. Chem. Chem. Phys., 22 (21), 12058 (2020)
- A.N. Artemyev, A. Surzhykov. Phys. Rev. Lett., 114 (24), 243004 (2015)
- A.N. Artemyev, A. Surzhykov, V.A. Yerokhin. Phys. Rev. A, 106 (1), 012813 (2022)
- V.I. Korobov, J.P. Karr. Phys. Rev. A, 104 (3), 032806 (2021)
- I. Tupitsyn, D. Mironova, A. Malyshev, V. Shabaev. Nucl. Instrum. Methods Phys. Res. B: Beam Interact. Mater. At., 408, 76 (2017)
- V.M. Shabaev, I.I. Tupitsyn, V.A. Yerokhin. Phys. Rev. A, 88 (1), 012513 (2013)
- L.V. kripnikov. J. Chem. Phys., 154 (20), 201101 (2021)
- L.V. Skripnikov, D.V. Chubukov, V.M. Shakhova. J. Chem. Phys., 155 (14), 144103 (2021)
- A. Sunaga, T. Saue. Mol. Phys., 119 (21-22), e1974592 (2021)
- A. Sunaga, M. Salman, T. Saue. J. Chem. Phys., 157 (16), 164101 (2022)
- V.V. Flambaum, J.S.M. Ginges. Phys. Rev. A, 72 (5), 052115 (2005)
- M. Rotenberg. Adv. At. Mol. Phys., 6, 233 (1970)
- P.F. Gruzdev, G.S. Solovyova, A.I. Sherstyuk, Opt. Spectrosc., 42, 1198 (1977)
- I.I. Tupitsyn, A.V. Loginov, Opt. Spectrosc., 94 (3), 319 (2003)
- I.I. Tupitsyn, V.M. Shabaev, J.R. Crespo Lopez-Urrutia, I. Draganic, R. Soria Orts, J. Ullrich. Phys. Rev. A, 68 (2), 022511 (2003)
- I.I. Tupitsyn, A.V. Volotka, D.A. Glazov, V.M. Shabaev, G. Plunien, J.R. Crespo Lopez-Urrutia, A. Lapierre, J. Ullrich. Phys. Rev. A, 72 (6), 062503 (2005)
- V.M. Shabaev, I.I. Tupitsyn, V.A. Yerokhin. Comp. Phys. Commun., 189, 175 (2015)
- V.M. Shabaev, I.I. Tupitsyn, V.A. Yerokhin. Comp. Phys. Commun., 223, 69 (2018)
- I.I. Tupitsyn, M.G. Kozlov, M.S. Safronova, V.M. Shabaev, V.A. Dzuba. Phys. Rev. Lett., 117 (25), 253001 (2016)
- I. Angeli, K. Marinova. At. Data. Nucl. Data Tables, 99 (1), 69 (2013)
- V.M. Bratsev, G.B. Deineka, I.I. Tupitsyn, Bull. Acad. Sci. USSR, Phys. Ser., 41 (12), 173 (1977)
- I.I. Tupitsyn, Y.S. Kozhedub, V.M. Shabaev, G.B. Deyneka, S. Hagmann, C. Kozhuharov, G. Plunien, T. Stohlker. Phys. Rev. A, 82 (4), 042701 (2010)
- S. Kotochigova, I. Tupitsyn. Int. J. Quantum Chem., 56 (S29), 307 (1995)
- I.I. Tupitsyn, D.A. Savin, V.G. Kuznetsov, Opt. Spectrosc., 84 (3), 344 (1998)
- P.O. Lowdin. Adv. Phys., 5 (17), 1 (1956)
- S. Kotochigova, E. Tiesinga, I. Tupitsyn. In: New Trends in Quantum Systems in Chemistry and Physics: Vol. 1. Basic Problems and Model Systems Paris, France, 1999, ed. by J. Maruani, C. Minot, R. McWeeny, Y. Smeyers, S. Wilson. Progress in Theoretical Chemistry and Physics (Springer Netherlands, Dordrecht, 2001), p. 219.
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