Academic Journal
Theoretical study of the XP3 (X = Al, B, Ga) clusters
| العنوان: | Theoretical study of the XP3 (X = Al, B, Ga) clusters |
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| المؤلفون: | Ueno, Leonardo T., Lopes, Cinara, Malaspina, Thaciana UNIFESP, Roberto-Neto, Orlando, Canuto, Sylvio, Machado, Francisco B. C. |
| المساهمون: | Universidade de São Paulo (USP), Universidade Federal de Uberlândia (UFU), Inst Tecnol Aeronaut, Universidade Federal de São Paulo (UNIFESP), Inst Estudos Avancados |
| بيانات النشر: | Elsevier B.V. |
| سنة النشر: | 2012 |
| المجموعة: | Universidade Federal de São Paulo (UNIFESP): Repositório Institucional |
| مصطلحات موضوعية: | Molecular clusters, Semiconductor clusters, Ab initio calculations, Geometrical and spectroscopic, characterization, Complete basis set limit |
| الوصف: | The lowest singlet and triplet states of AlP3, GaP3 and BP3 molecules with C-s, C-2v and C-3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. Geometrical parameters and vibrational frequencies were calculated and compared to existent experimental and theoretical data. Relative energies were obtained with single point CCSD(T) calculations using the aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets, and then extrapolating to the complete basis set (CBS) limit. (C) 2011 Elsevier B.V. All rights reserved. ; Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) ; Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) ; Univ São Paulo, Inst Fis, BR-05314970 São Paulo, Brazil ; Univ Fed Uberlandia, Fac Ciencias Integradas Pontal, BR-38302000 Ituiutaba, MG, Brazil ; Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP, Brazil ; UNIFESP, Inst Ciencia Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil ; Inst Estudos Avancados, Div Aerotermodinam & Hiperson, Inst Estudos Avancados, BR-12228840 Sao Jose Dos Campos, SP, Brazil ; UNIFESP, Inst Ciencia Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil ; Web of Science |
| نوع الوثيقة: | article in journal/newspaper |
| وصف الملف: | 23-27 |
| اللغة: | English |
| تدمد: | 0301-0104 |
| Relation: | Chemical Physics; http://dx.doi.org/10.1016/j.chemphys.2011.06.004; Chemical Physics. Amsterdam: Elsevier B.V., v. 399, p. 23-27, 2012.; http://repositorio.unifesp.br/handle/11600/34888; WOS:000304196100004 |
| DOI: | 10.1016/j.chemphys.2011.06.004 |
| الاتاحة: | http://repositorio.unifesp.br/handle/11600/34888 https://doi.org/10.1016/j.chemphys.2011.06.004 |
| Rights: | Acesso restrito ; http://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy |
| رقم الانضمام: | edsbas.D6372B8 |
| قاعدة البيانات: | BASE |
| تدمد: | 03010104 |
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| DOI: | 10.1016/j.chemphys.2011.06.004 |