The singlet bands of BN

Bredohl, H.; Dubois, I.; Houbrechts, Yvette; Nzohabonayo, Pierre

doi:10.1088/0022-3700/17/1/015

Cited by 48 publications

(27 citation statements)

References 4 publications

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“…of BN, with a present estimate for T, of 0.45 eV, close to an excitation energy of 0.50 eV reported earlier by KG1 (13). Experimentally little is known for this singlet state, which has been assumed to be the lower state in a rather weak c%+-b'II emission band (10). The transition b1II(l'n)-a'Z+ lies in the infrared region (Too = 3200 cm-I).…”

Section: 4 7~~supporting

confidence: 84%

“…On the other hand, for BN, information exists on two triplet transitions, namely 2 3 n -1 3 n (7,8) and n3C--13C-(9) as well as two singlet band systems c'C+-a'C+ and c ' C + -b ' n (10). Since the transitions 1%--1 3 n and l ' n -l l C + of BN (corresponding to the BallikRamsay and Phillips bands in C2) have not been studied experimentally, nothing can currently be said about the existence of perturbations similar to those in the C2 molecule.…”

mentioning

confidence: 99%

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The negative ion BN⁻and its role in determining the ground state of BN via photodetachment. An MRDCI ab initio study

Mawhinney¹,

Bruna²,

Grein³

1993

Can. J. Chem.

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Extensive multireference CI calculations using a contracted 6s5p3d1f Gaussian basis set on the B and N atoms indicate that the X2∑+, A2Π, and B2∑+ states of BN− are bound with respect to the electron attachment BN + e−. The 14∑+, 14Δ, 14∑−, and 14Π states of BN− are resonant states, all autodetaching into neutral BN. The electron affinity X3Π → X2∑+ is predicted to be 2.84 eV (with a best estimate of 3.10 eV). Other features studied for BN− include the infrared spectrum of the X2∑+ ground state as well as the electronic radiative properties involving the excited states A2Π and B2∑+. The present study supports a X3Π ground state for BN, with a1∑+ lying about 0.03 eV higher. As an alternative to optical spectroscopy on BN, experimental studies of the photodetachment spectrum of BN− are proposed in order to find the ordering and energetic separation of the lowest 3Π and 1∑+ states of BN.

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Section: 4 7~~supporting

confidence: 84%

mentioning

confidence: 99%

The negative ion BN⁻and its role in determining the ground state of BN via photodetachment. An MRDCI ab initio study

Mawhinney¹,

Bruna²,

Grein³

1993

Can. J. Chem.

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“…In [57], it was suggested the higher theoretical value of 0.217 (1750), what is close with 0.216 eV/mole (1740 cm 1 ) measured in ionized molecule BN + [66]. Studies of more complex molecular clusters of B and N are also interesting to get deeper insight into the defect formation processes in boron nitride nanotubes.…”

Section: Molecular Boron Nitridementioning

confidence: 60%

“…At the same time, spectroscopic parameters characterizing the calculated boron-nitrogen interaction potential curve lead to the dissociation energy estimation of 5.05 eV. Nearly the same theoretical value for the bond length of 1.320 Å was suggested in [57]. In [58], a short-ranged classical-forcefield (CFF) modeling of BN modifications was performed on the basis of experimental and first principles solid-state and diatomic-molecular data.…”

Section: Molecular Boron Nitridementioning

confidence: 87%

Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

Chkhartishvili¹,

Murusidze²

2010

MSA

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“…Spectroscopic work is limited to the pioneering work of Douglas and Herzberg [ 14], work by Thrush [t5] and Mosher and Frosch [16], as well as two more recent papers by Bredohl et al (BDHN) [17,18].…”

Section: Introductionmentioning

confidence: 99%

Ab initio spectroscopy and thermochemistry of the BN molecule

Martin

François

Gijbels

1991

Z Phys D - Atoms, Molecules and Clusters

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Abstract. The lowest 1X + and 3H states of the BN molecule have been studied using the quadratic configuration interaction method and (spdf) basis sets. The lowest 1X+ and 3H states lie extremely closely (Te~ 100cm -1) together; it is not clear which is the ground state. The very small separation should form a useful benchmark for basis sets and electron correlation methods. The dissociation energy D O is computed to be 103.9 ± 2 kcal/mol. A self-consistent set of spectroscopic constants is derived from a combination of ab initio and experimental data. JANAF-style thermodynamic functions in the range 100-6000 K, including anharmonic, rovibrational coupling, centrifugal stretching, and spin-orbit coupling effects are computed using direct numerical summation over the 25 lowest electronic states. A modified procedure for the latter is outlined that reduces computer time by one or two orders of magnitude without compromise in accuracy.

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The singlet bands of BN

Cited by 48 publications

References 4 publications

The negative ion BN⁻and its role in determining the ground state of BN via photodetachment. An MRDCI ab initio study

The negative ion BN⁻and its role in determining the ground state of BN via photodetachment. An MRDCI ab initio study

Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

Ab initio spectroscopy and thermochemistry of the BN molecule

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The singlet bands of BN

Cited by 48 publications

References 4 publications

The negative ion BN−and its role in determining the ground state of BN via photodetachment. An MRDCI ab initio study

The negative ion BN−and its role in determining the ground state of BN via photodetachment. An MRDCI ab initio study

Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

Ab initio spectroscopy and thermochemistry of the BN molecule

Contact Info

Product

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About

The negative ion BN⁻and its role in determining the ground state of BN via photodetachment. An MRDCI ab initio study

The negative ion BN⁻and its role in determining the ground state of BN via photodetachment. An MRDCI ab initio study