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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 77, 1992 - Issue 6
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Original Articles

A theoretical study of the molecules BeF and BeF+ in their lowest-lying electronic states

F.R. Ornellas Instituto de Química, Universidade de São Paulo, Caixa Postal 20780, São Paulo, SP, 01498, Brazil
,
F.B.C. Machado Instituto de Estudos Avançados, Divisão de Física Teórica Centro Técnico Aeroespacial, Caixa Postal 6044, São José dos Campos, SP, 12231, Brazil
&
O. Roberto-Neto Instituto de Química, Universidade de São Paulo, Caixa Postal 20780, São Paulo, SP, 01498, Brazil; Instituto de Estudos Avançados, Divisão de Física Teórica Centro Técnico Aeroespacial, Caixa Postal 6044, São José dos Campos, SP, 12231, Brazil
Pages 1169-1185 | Received 05 May 1992, Accepted 21 May 1992, Published online: 19 Aug 2006

Citations (50)

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Ana Paula de Lima Batista & Fernando R. Ornellas. (2012) The search for a potentially new molecular species, SiAs: A theoretical contribution. Molecular Physics 110:24, pages 3085-3094.
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FRANCISCO B. C. MACHADO, STELLA MARIS RESENDE & FERNANDOR. ORNELLAS. (2002) What is so mysterious about the electronic states of SCI?. Molecular Physics 100:6, pages 699-704.
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AndrewM. Ellis. (2001) Main group metal‐ligand interactions in small molecules: New insights from laser spectroscopy. International Reviews in Physical Chemistry 20:4, pages 551-590.
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Articles from other publishers (47)

João Gabriel Farias Romeu & Fernando R. Ornellas. (2023) Electronic states, spectroscopic properties, electronic transitions, and bonding in ScH2+: A thermodynamic stable transition metal-hydrogen dication. Journal of Quantitative Spectroscopy and Radiative Transfer 310, pages 108747.
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João Gabriel Farias Romeu & Fernando R. Ornellas. (2023) Characterizing electronic states in metal-rare gas diatomic dications: The cases of VAr2+ and VKr2+. Journal of Quantitative Spectroscopy and Radiative Transfer 309, pages 108694.
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João Gabriel Farias Romeu, Gabriel Fernando de Melo & Fernando R. Ornellas. (2022) Characterizing electronic states and spectra in transition metal-rare gas diatomic cations: The cases of VAr+ and VKr+. Journal of Quantitative Spectroscopy and Radiative Transfer 277, pages 107959.
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Nariman Abu el kher, Nayla El-Kork & Mahmoud Korek. (2021) Structural investigation for the low-lying electronic states with rovibrational calculations of the alkaline-earth fluoride cations XF+ (X = Be, Mg, Ca). Computational and Theoretical Chemistry 1203, pages 113357.
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Gabriel Fernando de Melo & Fernando R. Ornellas. (2021) A theoretical contribution to the characterization of the electronic structure and spectroscopic properties of the low-lying states of strontium monoiodide, SrI. Journal of Quantitative Spectroscopy and Radiative Transfer 268, pages 107648.
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Gabriel Fernando de MeloFernando R. Ornellas. (2020) Theoretical investigation of the electronic structure and spectra of sulfur monoiodide cation, SI + . Canadian Journal of Chemistry 98:12, pages 806-813.
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Matheus Morato Ferreira de Moraes & Fernando R. Ornellas. (2020) The electronic states of strontium sulfide SrS: A global perspective and transition moments, radiative transition probabilities, and radiative lifetimes for selected transitions. Journal of Quantitative Spectroscopy and Radiative Transfer 255, pages 107233.
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João Gabriel Farias Romeu & Fernando R. Ornellas. (2020) Electronic structure, spectroscopic properties, and bonding in a thermodynamically stable transition metal-containing diatomic dication: The case of ScS2+. Chemical Physics Letters 754, pages 137706.
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Renu Bala, H S Nataraj & Malaya K Nayak. (2020) Calculations of $\mathcal{P}$ and $\mathcal{T}$-odd interaction constants of alkaline-earth monofluorides using KRCI method. Journal of Physics B: Atomic, Molecular and Optical Physics 53:13, pages 135101.
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Pierre-François Loos, Anthony Scemama, Martial Boggio-Pasqua & Denis Jacquemin. (2020) Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals. Journal of Chemical Theory and Computation 16:6, pages 3720-3736.
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Gabriel F.S. Fernandes, Marcelo A.P. Pontes, Ulisses J. Faria Jr, Francisco B.C. Machado & Luiz F.A. Ferrão. (2020) Multireference study of ionic/covalent electronic states of MF (M = Be, Mg and Ca). Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 233, pages 118210.
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Gabriel Fernando de Melo & Fernando R. Ornellas. (2020) Exploring excited electronic states: A theoretical contribution to the spectroscopy of strontium monochloride, SrCl. Journal of Quantitative Spectroscopy and Radiative Transfer 247, pages 106948.
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Gabriel Fernando de Melo & Fernando R. Ornellas. (2020) Thermodynamic stability and spectroscopic properties of alkaline earth monobromides: The cases of MgBr2+ and BaBr2+. Computational and Theoretical Chemistry 1178, pages 112792.
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José Luis Casals-Sainz, A. Fernández-Alarcón, Evelio Francisco, Aurora Costales & Ángel Martín Pendás. (2019) Bond Order Densities in Real Space. The Journal of Physical Chemistry A 124:2, pages 339-352.
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Gabriel Fernando de Melo & Fernando R. Ornellas. (2019) The Λ + S and Ω electronic states of SrF below 40,000 cm−1: A theoretical contribution. Journal of Quantitative Spectroscopy and Radiative Transfer 237, pages 106632.
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João Gabriel Farias Romeu & Fernando R. Ornellas. (2019) Electronic states, spectroscopic parameters, transition probabilities, and radiative lifetimes of the scandium monosulfide cation, ScS+: A theoretical contribution. Computational and Theoretical Chemistry 1158, pages 29-35.
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Gabriel Fernando de Melo & Fernando R. Ornellas. (2019) A high-level theoretical characterization of the electronic states and spectroscopic parameters of SrBr2+ and SrI2+, and thermodynamic stability in the family of strontium monohalides dications. Chemical Physics Letters 722, pages 12-17.
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Levi Gonçalves dos Santos & Fernando R. Ornellas. (2019) Thermodynamic stability of diatomic dications of the families of alkaline earth oxides and hydrides: The cases of BaO2+ and BaH2+. Chemical Physics 520, pages 32-39.
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Gabriel Fernando de Melo & Fernando R. Ornellas. (2018) The thermodynamic stability of strontium monohalides dications: A theoretical exploration of the electronic states and spectroscopic parameters of SrF2+ and SrCl2+. Chemical Physics Letters 712, pages 118-122.
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João Gabriel Farias Romeu, Antonio Ricardo Belinassi & Fernando R. Ornellas. (2018) Transition moments, radiative transition probabilities, and radiative lifetimes for the band systems A 2 Π–X 2 Σ + , B 2 Σ + –X 2 Σ + , and A 2 Π–A´  2 Δ of scandium monosulfide, ScS. Journal of Quantitative Spectroscopy and Radiative Transfer 211, pages 44-49.
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Mallory L. Green, Pearl Jean & Michael C. Heaven. (2018) Dative Bonding between Closed-Shell Atoms: The BeF – Anion . The Journal of Physical Chemistry Letters 9:8, pages 1999-2002.
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Levi Gonçalves dos Santos, Klaus Franzreb & Fernando R. Ornellas. (2018) Thermodynamically stable diatomic dications: The cases of SrO2+ and SrH2+. The Journal of Chemical Physics 148:12.
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Nayla El-Kork, Nariman Abu el kher, Farah Korjieh, John Anwar Chtay & Mahmoud Korek. (2017) Electronic structure of the polar molecules XF (X: Be, Mg, Ca) with rovibrational and dipole moment calculations. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 177, pages 170-196.
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Antonio Ricardo Belinassi, Tiago Vinicius Alves & Fernando R. Ornellas. (2017) Electronic states and spectroscopic parameters of selenium monoiodide, SeI: A theoretical contribution. Chemical Physics Letters 671, pages 78-83.
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Yuri Alexandre Aoto & Andreas Köhn. (2016) Internally contracted multireference coupled-cluster theory in a multistate framework. The Journal of Chemical Physics 144:7.
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José Carlos Barreto de Lima, Tiago Vinicius Alves, Antonio Gustavo S. de Oliveira-Filho & Fernando R. Ornellas. (2015) The low-lying electronic states of BeI: Accounting for spin–orbit effects on the energetic profile characterization and molecular properties. Chemical Physics Letters 623, pages 22-28.
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José Carlos Barreto de Lima & Fernando R. Ornellas. (2014) A theoretical contribution to the characterization of the low-lying electronic states of BeBr including spin–orbit effects. Journal of Molecular Spectroscopy 295, pages 1-6.
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José Carlos Barreto de Lima & Fernando R. Ornellas. (2013) The low-lying electronic states of BeCl: Potential energy curves, transition moments, transition probabilities, and radiative lifetimes. Journal of Molecular Spectroscopy 283, pages 22-28.
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Ana Paula de Lima Batista, José Carlos Barreto de Lima, Klaus Franzreb & Fernando R. Ornellas. (2012) A theoretical study of SnF2+, SnCl2+, and SnO2+ and their experimental search. The Journal of Chemical Physics 137:15.
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Willian Hermoso & Fernando R. Ornellas. (2012) The radical SeCl: A theoretical contribution to the characterization of its low-lying electronic states. Chemical Physics 397, pages 98-101.
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Zun Lue Zhu, Qing Peng Song, Su Hua Kou, Jian Hua Lang & Jin Feng Sun. (2012) Spectroscopic Parameter and Molecular Constant Investigations on Low-Lying States of BeF Radical. International Journal of Molecular Sciences 13:2, pages 2501-2514.
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Ian C. Lane. (2012) Ultracold fluorine production via Doppler cooled BeF. Physical Chemistry Chemical Physics 14:43, pages 15078.
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Ana Paula de Lima Batista, Antonio Gustavo Sampaio de Oliveira-Filho & Fernando R. Ornellas. (2011) Excited Electronic States, Transition Probabilities, and Radiative Lifetimes of CAs: A Theoretical Contribution and Challenge to Experimentalists. The Journal of Physical Chemistry A 115:30, pages 8399-8405.
Crossref
Antonio Gustavo S. de Oliveira Filho & Fernando R. Ornellas. (2011) Electronic structure and spectra of a new molecular species: SI. A theoretical contribution. Chemical Physics Letters 510:1-3, pages 31-35.
Crossref
Antonio G. S. De Oliveira-Filho, Tiago V. Alves, Vladir W. Ribas, Luiz F. A. Ferrão, Orlando Roberto-Neto, Francisco B. C. Machado & Fernando R. Ornellas. (2011) A CASSCF/MRCI study of the low-lying electronic states of the BeS molecule. International Journal of Quantum Chemistry 111:7-8, pages 1694-1700.
Crossref
Tiago Vinicius Alves, Willian Hermoso & Fernando R. Ornellas. (2010) The low-lying electronic states of BeAs: a first principles characterization. Theoretical Chemistry Accounts 127:4, pages 383-391.
Crossref
Willian Hermoso & Fernando R. Ornellas. (2010) The electronic states of SeF: A reinterpretation of the chemiluminescent emission of the reaction of selenium with fluorine. The Journal of Chemical Physics 132:19.
Crossref
Fernando R Ornellas. (2009) The low-lying electronic states of BeP: a reliable and accurate quantum mechanical prediction. Journal of Physics B: Atomic, Molecular and Optical Physics 42:18, pages 185102.
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Fernando R. Ornellas. (2006) Radical SBr: A challenge to spectroscopists?. The Journal of Chemical Physics 125:11, pages 114314.
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Stefano Borocci, Nicoletta Bronzolino, Maria Giordani & Felice Grandinetti. (2006) Ligation of Be+ and Mg+ to NF3: Structure, stability, and thermochemistry of the Be+–(NF3) and Mg+–(NF3) complexes. International Journal of Mass Spectrometry 255-256, pages 11-19.
Crossref
Fernando Ruette, Morella Sánchez, Rafael Añez, Aleida Bermúdez & Anibal Sierraalta. (2005) Diatomic molecule data for parametric methods. I. Journal of Molecular Structure: THEOCHEM 729:1-2, pages 19-37.
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Paola Antoniotti, Paola Facchini & Felice Grandinetti. (2003) Beryllium–helium cations: computational evidence for a large class of thermodynamically stable species. International Journal of Mass Spectrometry 228:2-3, pages 415-427.
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Massimiliano Aschi & Felice Grandinetti. (2000) FBeNg+ (NgHe, Ne, Ar): Suitable Cations for Salts of the Lightest Noble Gases?. Angewandte Chemie 112:9, pages 1756-1758.
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F.B.C Machado, O Roberto-Neto & F.R Ornellas. (1998) On the assignment of transitions involving some 2Π Rydberg states of the BeH molecule. Chemical Physics Letters 284:3-4, pages 293-299.
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A.D. Buckingham & R.M. Olegário. (1993) Hyperfine coupling in alkaline earth monofluorides. Limitations of the ionic model. Chemical Physics Letters 212:3-4, pages 253-259.
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F R Ornellas & F B C Machado. (1993) A theoretical description of the ionic species BeF 2+ . Journal of Physics B: Atomic, Molecular and Optical Physics 26:13, pages 1993-2003.
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Antonio Carlos Borin & Fernando R. Ornellas. (1993) A theoretical study of the electronic structure and spectroscopic properties of a new diatomic molecule, BeC. The Journal of Chemical Physics 98:11, pages 8761-8769.
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