# Vibrationally Resolved Photoelectron Spectroscopy of BO- and BO2-: A Joint Experimental and Theoretical Study

## Abstract

We report a photoelectron spectroscopy and computational study of two simple boron oxide species: BO– and BO2–. Vibrationally-resolved photoelectron spectra are obtained at several photon energies (355, 266, 193, and 157 nm) for the 10B isotopomers, 10BO– and 10BO2–. In the spectra of 10BO–, we observe transitions to the 2 sigma + ground state and the 2 pi excited state of 10BO at an excitation energy of 2.96 eV. The electron affinity of 10BO is measured to be 2.510 plus/minus 0.015 eV. The vibrational frequencies of the ground states of 10BO– and 10BO, and the 2 pi excited state are measured to be 1,725 plus/minus 40, 1,935 30, and 1,320 plus/minus 40 cm-1, respectively. For 10BO2–, we observe transitions to the 2 pi g ground state and two excited states of 10BO2, 2 pi u and 2 signa u+, at excitation energies of 2.26 and 3.04 eV, respectively. The electron affinity of 10BO2 is measured to be 4.46 plus/minus 0.03 eV and the symmetrical stretching vibrational frequency of the 2 pi u excited state of 10BO2 is measured to be 980 plus/minus 30 cm-1. Both density functional and ab initio calculations are performed to elucidate the electronic structure and chemicalmore »

- Authors:

- Publication Date:

- Research Org.:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)

- Sponsoring Org.:
- USDOE

- OSTI Identifier:
- 918464

- Report Number(s):
- PNNL-SA-53500

Journal ID: ISSN 1089-5639; JPCAFH; 8592; KP1704020; TRN: US0805830

- DOE Contract Number:
- AC05-76RL01830

- Resource Type:
- Journal Article

- Resource Relation:
- Journal Name: Journal of Physical Chemistry A, 111(6):1030-1035; Journal Volume: 111; Journal Issue: 6

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; AFFINITY; BONDING; BORON OXIDES; ELECTRONIC STRUCTURE; EXCITATION; EXCITED STATES; FUNCTIONALS; GROUND STATES; PHOTOELECTRON SPECTROSCOPY; PHOTONS; SPECTRA; Environmental Molecular Sciences Laboratory

### Citation Formats

```
Zhai, Hua-jin, Wang, Leiming, Li, Si-Dian, and Wang, Lai S.
```*Vibrationally Resolved Photoelectron Spectroscopy of BO- and BO2-: A Joint Experimental and Theoretical Study*. United States: N. p., 2007.
Web. doi:10.1021/jp0666939.

```
Zhai, Hua-jin, Wang, Leiming, Li, Si-Dian, & Wang, Lai S.
```*Vibrationally Resolved Photoelectron Spectroscopy of BO- and BO2-: A Joint Experimental and Theoretical Study*. United States. doi:10.1021/jp0666939.

```
Zhai, Hua-jin, Wang, Leiming, Li, Si-Dian, and Wang, Lai S. Thu .
"Vibrationally Resolved Photoelectron Spectroscopy of BO- and BO2-: A Joint Experimental and Theoretical Study". United States.
doi:10.1021/jp0666939.
```

```
@article{osti_918464,
```

title = {Vibrationally Resolved Photoelectron Spectroscopy of BO- and BO2-: A Joint Experimental and Theoretical Study},

author = {Zhai, Hua-jin and Wang, Leiming and Li, Si-Dian and Wang, Lai S.},

abstractNote = {We report a photoelectron spectroscopy and computational study of two simple boron oxide species: BO– and BO2–. Vibrationally-resolved photoelectron spectra are obtained at several photon energies (355, 266, 193, and 157 nm) for the 10B isotopomers, 10BO– and 10BO2–. In the spectra of 10BO–, we observe transitions to the 2 sigma + ground state and the 2 pi excited state of 10BO at an excitation energy of 2.96 eV. The electron affinity of 10BO is measured to be 2.510 plus/minus 0.015 eV. The vibrational frequencies of the ground states of 10BO– and 10BO, and the 2 pi excited state are measured to be 1,725 plus/minus 40, 1,935 30, and 1,320 plus/minus 40 cm-1, respectively. For 10BO2–, we observe transitions to the 2 pi g ground state and two excited states of 10BO2, 2 pi u and 2 signa u+, at excitation energies of 2.26 and 3.04 eV, respectively. The electron affinity of 10BO2 is measured to be 4.46 plus/minus 0.03 eV and the symmetrical stretching vibrational frequency of the 2 pi u excited state of 10BO2 is measured to be 980 plus/minus 30 cm-1. Both density functional and ab initio calculations are performed to elucidate the electronic structure and chemical bonding of the two boron oxide molecules. Comparisons with the isoelectronic AlO– and AlO2– species and the closely related molecules CO, N2, CN–, and CO2 are also discussed.},

doi = {10.1021/jp0666939},

journal = {Journal of Physical Chemistry A, 111(6):1030-1035},

number = 6,

volume = 111,

place = {United States},

year = {Thu Feb 15 00:00:00 EST 2007},

month = {Thu Feb 15 00:00:00 EST 2007}

}