Symmetry Breaking of B2N((-, 0, +)) : An Aspect of the Electric Potential and Atomic Charges
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.
| Medienart: |
E-Artikel |
|---|
| Erscheinungsjahr: |
2015 |
|---|---|
| Erschienen: |
2015 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:20 |
|---|---|
| Enthalten in: |
Molecules (Basel, Switzerland) - 20(2015), 12 vom: 03. Dez., Seite 21636-57 |
| Sprache: |
Englisch |
|---|
| Beteiligte Personen: |
Monajjemi, Majid [VerfasserIn] |
|---|
| Links: |
|---|
| Themen: |
2U4T60A6YD |
|---|
| Anmerkungen: |
Date Completed 23.09.2016 Date Revised 25.02.2020 published: Electronic Citation Status MEDLINE |
|---|
| doi: |
10.3390/molecules201219769 |
|---|
| funding: |
|
|---|---|
| Förderinstitution / Projekttitel: |
|
| PPN (Katalog-ID): |
NLM255253206 |
|---|
| LEADER | 01000naa a22002652 4500 | ||
|---|---|---|---|
| 001 | NLM255253206 | ||
| 003 | DE-627 | ||
| 005 | 20231224174115.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 231224s2015 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.3390/molecules201219769 |2 doi | |
| 028 | 5 | 2 | |a pubmed24n0850.xml |
| 035 | |a (DE-627)NLM255253206 | ||
| 035 | |a (NLM)26633353 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
| 041 | |a eng | ||
| 100 | 1 | |a Monajjemi, Majid |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Symmetry Breaking of B2N((-, 0, +)) |b An Aspect of the Electric Potential and Atomic Charges |
| 264 | 1 | |c 2015 | |
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a ƒaComputermedien |b c |2 rdamedia | ||
| 338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Date Completed 23.09.2016 | ||
| 500 | |a Date Revised 25.02.2020 | ||
| 500 | |a published: Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a 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 | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Boron Nitride compounds | |
| 650 | 4 | |a atomic charges | |
| 650 | 4 | |a electric potential | |
| 650 | 4 | |a h-BN sheet | |
| 650 | 4 | |a symmetry breaking | |
| 650 | 7 | |a Boron Compounds |2 NLM | |
| 650 | 7 | |a boron nitride |2 NLM | |
| 650 | 7 | |a 2U4T60A6YD |2 NLM | |
| 700 | 1 | |a Bagheri, Samira |e verfasserin |4 aut | |
| 700 | 1 | |a Moosavi, Matin S |e verfasserin |4 aut | |
| 700 | 1 | |a Moradiyeh, Nahid |e verfasserin |4 aut | |
| 700 | 1 | |a Zakeri, Mina |e verfasserin |4 aut | |
| 700 | 1 | |a Attarikhasraghi, Naime |e verfasserin |4 aut | |
| 700 | 1 | |a Saghayimarouf, Nastaran |e verfasserin |4 aut | |
| 700 | 1 | |a Niyatzadeh, Ghorban |e verfasserin |4 aut | |
| 700 | 1 | |a Shekarkhand, Marzie |e verfasserin |4 aut | |
| 700 | 1 | |a Khalilimofrad, Mohammad S |e verfasserin |4 aut | |
| 700 | 1 | |a Ahmadin, Hashem |e verfasserin |4 aut | |
| 700 | 1 | |a Ahadi, Maryam |e verfasserin |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Molecules (Basel, Switzerland) |d 2004 |g 20(2015), 12 vom: 03. Dez., Seite 21636-57 |w (DE-627)NLM172073448 |x 1420-3049 |7 nnns |
| 773 | 1 | 8 | |g volume:20 |g year:2015 |g number:12 |g day:03 |g month:12 |g pages:21636-57 |
| 856 | 4 | 0 | |u http://dx.doi.org/10.3390/molecules201219769 |3 Volltext |
| 912 | |a GBV_USEFLAG_A | ||
| 912 | |a GBV_NLM | ||
| 951 | |a AR | ||
| 952 | |d 20 |j 2015 |e 12 |b 03 |c 12 |h 21636-57 | ||