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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 100, 2002 - Issue 6
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Original Articles

What is so mysterious about the electronic states of SCI?

FRANCISCO B. C. MACHADO Departamento de Química, Instituto Tecnológico de Aeronáutica, Centro Técnico Aeroespacial, São José dos Campos, 12231-970, São Paulo, Brazil
,
STELLA MARIS RESENDE Instituto de Química, Universidade de São Paulo, Caixa Postal 26077, São Paulo, 05513-970, São Paulo, Brazil
&
FERNANDO R. ORNELLAS Instituto de Química, Universidade de São Paulo, Caixa Postal 26077, São Paulo, 05513-970, São Paulo, Brazil
Pages 699-704 | Received 22 Jun 2001, Accepted 15 Aug 2001, Published online: 25 Nov 2009

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David E. Woon & Thom H. Dunning$suffix/text()$suffix/text(). (2009) A comparison between polar covalent bonding and hypervalent recoupled pair bonding in diatomic chalcogen halide species {O,S,Se} × {F,Cl,Br}. Molecular Physics 107:8-12, pages 991-998.
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Stella Maris Resende, Josefredo R. Pliego$suffix/text()$suffix/text() & Solange Vandresen. (2008) Ab initio study of the Cl+H2S atmospheric reaction: is there a breakdown of the transition state theory?. Molecular Physics 106:7, pages 841-848.
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Articles from other publishers (27)

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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Nian Lu, Wen-Qi Wu, Chuan-Zhao Zhang, Ming-Jie Wan, Yuan-Yuan Jin, Wei-Bin Zhang, Shan-Jun Chen & Song Li. (2020) Theoretical study of the low-lying electronic states, including the spin-orbit interactions, of the sulfur monochloride cation. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 237, pages 118301.
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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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Tiago Vinicius Alves & Fernando R. Ornellas. (2014) Exploring the electronic states of iodocarbyne: a theoretical contribution. Phys. Chem. Chem. Phys. 16:20, pages 9530-9537.
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Song Li, Shan-Jun Chen, De-Sheng Zhu & Qun-Chao Fan. (2013) Theoretical study on the ground electronic state of SCl+ and SCl−. Computational and Theoretical Chemistry 1017, pages 136-143.
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Ana Paula de Lima Batista & Fernando Rei Ornellas. (2013) Ab initio study of the lowest-lying electronic states of the LiAs molecule. Computational and Theoretical Chemistry 1009, pages 17-23.
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Willian Hermoso, Naziah B. Jaufeerally, Ponnadurai Ramasami & Fernando R. Ornellas. (2012) Exploring new species on the [H, S, Se, Cl] potential energy surface. International Journal of Quantum Chemistry 113:2, pages 112-118.
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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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Ana Paula de Lima Batista & Fernando R. Ornellas. (2012) A theoretical contribution characterizing a potentially new molecular species: MgAs. Chemical Physics Letters 523, pages 43-48.
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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.
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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. (2010) 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.
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Jeff Leiding, David E. Woon & Thom H. DunningJr.Jr.. (2011) Bonding in SCl n ( n = 1−6): A Quantum Chemical Study . The Journal of Physical Chemistry A 115:18, pages 4757-4764.
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Jeff Leiding, David E. Woon & Thom H. DunningJr.Jr.. (2010) Bonding and Isomerism in SF n −1 Cl ( n = 1−6): A Quantum Chemical Study . The Journal of Physical Chemistry A 115:3, pages 329-341.
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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.
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Willian Hermoso & Fernando R. Ornellas. (2010) Predicting and characterizing new molecular species at a high-level theoretical approach: HSeCl, HClSe, and SeCl. Chemical Physics Letters 499:4-6, pages 213-218.
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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.
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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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Willian Hermoso & Fernando R. Ornellas. (2009) Exploring new molecular species on the 1[H, Se, F] singlet potential energy surface: Energetics, structures, IR spectra, and heats of formation. Chemical Physics Letters 479:4-6, pages 201-205.
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Yuri Alexandre Aoto, Antonio Gustavo S. de Oliveira-Filho & Fernando R. Ornellas. (2009) Isomers on the [H, S2, Cl] potential energy surface: A high level investigation. Journal of Molecular Structure: THEOCHEM 902:1-3, pages 90-95.
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Antonio Gustavo S. de Oliveira-Filho, Yuri Alexandre Aoto & Fernando R. Ornellas. (2009) New Molecular Species of Potential Interest to Atmospheric Chemistry: Isomers on the [H, S 2 , Br] Potential Energy Surface . The Journal of Physical Chemistry A 113:7, pages 1397-1402.
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Willian Hermoso & Fernando R. Ornellas. (2008) Predicting new molecular species of potential interest to atmospheric chemistry: The isomers HSI and HIS. Chemical Physics Letters 459:1-6, pages 77-81.
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Fernando R. Ornellas. (2008) Thiothionyl bromide (SSBr2): The elusive isomer of dibromodisulfane (BrSSBr). Chemical Physics 344:1-2, pages 95-100.
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Fernando R. Ornellas. (2007) Isomers on the [S2, F2] potential energy surface: Straightening out experimental and theoretical findings using a high-level theoretical approach. Chemical Physics Letters 448:1-3, pages 24-30.
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Yuri Alexandre Aoto & Fernando R. Ornellas. (2006) Predicting New Molecular Species of Potential Interest to Atmospheric Chemistry: The Isomers HSBr and HBrS. The Journal of Physical Chemistry A 111:3, pages 521-525.
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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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Xinzheng Yang & James E. Boggs. (2005) Extensive ab initio study of the electronic states of SCl including spin-orbit coupling . The Journal of Chemical Physics 123:18.
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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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