Symmetry Breaking of B2N(−, 0, +): An Aspect of the Electric Potential and Atomic Charges

Molecules

Majid Monajjemi¹  Samira Bagheri²  Matin S. Moosavi²  Nahid Moradiyeh²  Mina Zakeri²  Naime Attarikhasraghi²  Nastaran Saghayimarouf²  Ghorban Niyatzadeh²  Marzie Shekarkhand²  Mohammad S. Khalilimofrad²  Hashem Ahmadin²  Maryam Ahadi²  Derek J. McPhee²  Philippe Miele² 

[1] Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran

关键词: symmetry breaking;    electric potential;    atomic charges;    Boron Nitride compounds;    h-BN sheet;   

DOI  :  10.3390/molecules201219769

来源: mdpi

【 摘 要 】

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 offor forming radicals. The SB did not occur for the anion form (B₂N⁽⁻⁾) in any electrostatic potential and charges distribution. Finally, we have modified the Columbic term of the Schrödinger equation to define the parameters “αα' and ββ'” in order to investigate the SBs subject.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.