Symmetry Breaking of B2N(-,0,+): An Aspect of the Electric Potential and Atomic Charges
Yazarlar (12)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
Samira Bagheri Islamic Azad University, Science And Research Branch, İran
Matin S. Moosavi
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Nahid Moradiyeh
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Mina Zakeri
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Naime Attarikhasraghi
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Nastaran Saghayimarouf Islamic Azad University, Science And Research Branch, İran
Ghorban Niyatzadeh
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Marzie Shekarkhand Islamic Azad University, Science And Research Branch, İran
Mohammad S. Khalilimofrad Islamic Azad University, Science And Research Branch, İran
Hashem Ahmadin Islamic Azad University, Science And Research Branch, İran
Maryam Ahadi Islamic Azad University, Science And Research Branch, İran
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Molecules (Q2) | ||
| Dergi ISSN | 1420-3049 Dergi Bilgileri (2015) | ||
| Makale Dili | İngilizce | Basım Tarihi | 12-2015 |
| Cilt / Sayı / Sayfa | 20 / 12 / 21636–21657 | DOI | 10.3390/molecules201219769 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84954350162&partnerID=MN8TOARS | ||
| UAK Araştırma Alanları |
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| Özet |
| In this study, the three forms of B2N(-,0,+)-radical, anion and cation-have been compared in terms of electric potential and atomic charges, ESP, rather than the well-known cut of the potential energy surface (PES). We have realized that the double minimum of the BNB radical is related to the lack of the correct permutational symmetry of the wave function and charge distribution. The symmetry breaking (SB) for B2N(0,+) exhibits energy barrier in the region of (5-150) cm-1. The SB barrier goes through a dynamic change with no centrosymmetric form which depends on the wave function or charge distribution. In spite of Ã2Σ |
| Anahtar Kelimeler |
| Atomic charges | Boron Nitride compounds | Electric potential | H-BN sheet | Symmetry breaking |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 56 |
| Scopus | 85 |