title: Symmetry Breaking of B2N((-, 0, +)): An Aspect of the Electric Potential and Atomic Charges.
abstract: 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 A ˜ 2 Σ g + exited state, the B ˜ 2 ∏ g excited configuration contributes to the ground state ( B ˜ 2 ∏ g - X ˜ 2 Σ u + ) for 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.
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. m_monajjemi@srbiau.ac.ir.
authors.forename: Majid
authors.initials: M
authors.lastname: Monajjemi
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. s.bagheri.sm@gmail.com.
authors.forename: Samira
authors.initials: S
authors.lastname: Bagheri
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. majid_kuala@yahoo.com.
authors.forename: Matin S
authors.initials: MS
authors.lastname: Moosavi
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. moradiyeh.nahid@gmail.com.
authors.forename: Nahid
authors.initials: N
authors.lastname: Moradiyeh
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. zakeri.mina@srbiau.ac.ir.
authors.forename: Mina
authors.initials: M
authors.lastname: Zakeri
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. naimeattari.kh@gmail.com.
authors.forename: Naime
authors.initials: N
authors.lastname: Attarikhasraghi
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. n.saghayi@gmail.com.
authors.forename: Nastaran
authors.initials: N
authors.lastname: Saghayimarouf
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. m_monajjemi@yahoo.com.
authors.forename: Ghorban
authors.initials: G
authors.lastname: Niyatzadeh
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. marzieh.shekarkhand@yahoo.com.
authors.forename: Marzie
authors.initials: M
authors.lastname: Shekarkhand
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. Mohammadsajjad_khalili@yahoo.com.
authors.forename: Mohammad S
authors.initials: MS
authors.lastname: Khalilimofrad
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. araz.a1388@gmail.com.
authors.forename: Hashem
authors.initials: H
authors.lastname: Ahmadin
authors.affiliation: Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran 801, Iran. maryam.ahadi1986@gmail.com.
authors.forename: Maryam
authors.initials: M
authors.lastname: Ahadi
mesh_terms: D001896:Boron Compounds / Q000737:chemistry*; D004553:Electric Conductivity; D004583:Electrons; D008962:Models, Theoretical; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D001896:Boron Compounds; C017282:boron nitride
keywords: Boron Nitride compounds; atomic charges; electric potential; h-BN sheet; symmetry breaking