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

Abstract

Abstract:In this study, the three forms of B 2 N p´,0,`q -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 B 2 N (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 r A 2 Σg exited state, the r B 2 ś g excited configuration contributes to the ground state ( r B 2 ś g´r X 2 Σù q for forming radicals. The SB did not occur for the anion form (B 2 N p´q ) in any electrostatic potential and charges distribution. Finally, we have modified the Columbic term of the Schrödinger equation to define the parameters "αα 1 and ββ 1 " in order to investigate the SBs subject.

A study of Fe3O4@ Si18O27 catalyst through Statistical-Nucleus Independent Chemical Shifts(S-NICS) method

“…Based on our calculations especially various B n N n Rings, Benzene and naphthalene, (k) is mostly positive [31][32][33][34][35][36][37][38][39][40] , and the negative values are belong to some critical or boundary points. In the case of an axially symmetric tensor, s 22 equals either s 11 or s 33 and k= ±1 therefore a = W/3, and the parameter "a" and "k" are zero when s 22 = s iso and the parameter "m" used with the Herzfeld-Berger is related to the span of a tensor.…”

Lithium Including Mixed Sodium Inside Graphene Oxide (GO) as Anodic Electrodes for ion Batteries

“…Electrical conductivity of the Na-GO increases, Because of the electron donor nature of the Na 33 . Based on some previous studies we have used several methods to simulate the NIBs and calculated the NMR, solvent effect 24 , voltages, charges and physical properties of our model [32][33][34][35][36][37][38][39][40][41][42][43][77][78][79][80][81] .Typical commercially 31 used sodium -ion battery including several interconnected 32 electrochemical cells, where each one consist of a GO anode, a cathode formed 30 by sodium metal oxide (NaCoO 2 ) and electrolyte same as NaPF 6 embedded in a separator felt 29 . In liquid phase, the temperature related of diffusion 45 is less than the solid form.…”

The symmetry breaking phenomenon in 1,2,3-trioxolene and C2Y3Z2 (Z= O, S, Se, Te, Z= H, F) compounds: a pseudo Jahn−Teller origin study

“…13,14 Through folding of rings in heterocyclic compounds, symmetry breaking phenomenon has been reported in many studies and the instability of the ground state in planar configuration of those molecules and their coupling with excited states have been explained via PJTE theorem. [15][16][17][18][19][20][21][22][23][24][25][26][27] Restoring planarity in the systems that are puckered from their planar configurations due to the symmetry breaking phenomenon has been investigated through the PJTE. To do so, their planar configuration restores ether by coordinating two anions, cations, or rings up and down to the nonplanar systems [28][29][30] or influences the parameters of the PJTE instability by removing or adding electrons; 31 they show that symmetry breaking phenomenon is suppressed in the folded systems.…”