Resonant two-photon ionization spectroscopy of BNB

Ding, Hongbin; Morse, Michael D.; Apetrei, Cristina; Chacaga, Łukasz; Maier, John P.

doi:10.1063/1.2390713

Cited by 14 publications

(4 citation statements)

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“…Analysis of the vibronic structure of the true B˜2∏g−truefalse(X ˜2Σu+false) band system shows the transition to B˜2∏g at 19,452 cm −1 . Nevertheless, the nonbonding character of 1πg and 3σu orbitals implies no significant change in B–N bond lengths in this transition, as it is observed by Ding et al [56]. Therefore, in spite of A˜2Σ(g)+, the “true B˜2∏g” excited configuration does contribute to the ground state wave function as a subject of Renner-Teller effect.…”

Section: Resultssupporting

confidence: 51%

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

et al. 2015

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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.

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Section: Resultssupporting

confidence: 51%

“…In practice, however, it appears that these levels will be difficult to reach owing to poor Franck-Condon factors. For odd values of ϑ3, a direct infrared absorption study provides the best method for the accurate measurement of those levels [56].…”

Section: Resultsmentioning

confidence: 99%

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

et al. 2015

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“…Analysis of the vibronic structure of B 2 P g ÀX 2 P þ u À Á band system shows the transition tõ B 2 P g at 19452 cm -1 . However, the non-bonding characteristic of 1p g and 3r u orbitals suggests no important changes in B-N bond length in this transition, as it is observed in the study carried out by Ding et al [52]. Therefore, in spite ofÃ 2 P þ g , the ''B 2 P g '' excited configuration does contribute to the ground state wave function as a subject of Renner-Teller effect.…”

Section: Energetic Aspectsmentioning

confidence: 65%

Non-covalent attraction of B2N(−,0) and repulsion of B2N(+) in the B n N n ring: a quantum rotatory due to an external field

Monajjemi

2015

Theor Chem Acc

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The three radical, anion and cation forms of B 2 N (-,0,?) have been studied inside the B 12 N 12 ring and compared with one another in terms of non-covalent interaction. Not only does the symmetry breaking (SB) of B 2 N (-,0,?) exhibit an energy barrier in the scale of millihartree (10-50) (depending on whether it is in on ionic or neutral forms), but it also create several SBs through the asymmetry stretching and bending mode interactions. We have previously figured out that the double well minimum of the BNB's potential diagram is due to the lack of the proper permutational symmetry of its wave function and charge distribution. In this study, an extreme enhancement in the energy barrier of SB effect was observed upon the interaction of BNB (both radical and cation) with B 12 N 12 ring. Such amount was not observed for the isolated BNB structure. Depending on the diameter of B n N n and whether the system is ionic or radical, the interaction of B 2 N (0,-,?) with the ring is either repulsive or attractive. The BN (-,0,?) B-B 12 N 12 system works as a quantum rotatory system, which has a range of spectrum in the IR region due to the alternative attraction and repulsion forces.

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“…A very recent resonant two-photon ionization spectroscopy 6 showed that BNB has a 2 ⌺ u + ground state with vibrationally averaged B-N bond lengths of 1.3124 Å. The ESR experiment 1 indicates an equal sharing of the unpaired electron between the two B atoms, implying symmetric geometry.…”

Section: Introductionmentioning

confidence: 96%

Real or artifactual symmetry breaking in the BNB radical: A multireference coupled cluster viewpoint

Paldus

2007

The Journal of Chemical Physics

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The ground state of the linear BNB radical has been examined via the recently developed reduced multireference coupled cluster method with singles and doubles that is perturbatively corrected for triples [RMR CCSD(T)] using the correlation consistent basis sets (cc-pVXZ, X=D, T, and Q). Similar to earlier results that were based on the single reference CCSD(T) and BD(T) approaches, the RMR CCSD(T) method also predicts an asymmetric structure with two BN bonds of unequal length, even though the MR effects significantly reduce the barrier height. The computed frequencies for the symmetric and antisymmetric stretching modes agree reasonably well with the experimental data.

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Resonant two-photon ionization spectroscopy of BNB

Cited by 14 publications

References 50 publications

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

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

Non-covalent attraction of B2N(−,0) and repulsion of B2N(+) in the B n N n ring: a quantum rotatory due to an external field

Real or artifactual symmetry breaking in the BNB radical: A multireference coupled cluster viewpoint

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