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Symmetry breaking in the ground state of BNB: A high level multireference study
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10.1063/1.3129822
/content/aip/journal/jcp/130/18/10.1063/1.3129822
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/18/10.1063/1.3129822
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Adiabatic potential energy curves of the BNB radical in the ground state obtained with different computational methods at . is the bond length difference of the two B–N bonds (in Å). The energies (in ) at are shifted to zero. The total energies at obtained with the different methods listed on the right hand of this figure from top to bottom are as follows: −104.115 799, −104.115 714, −104.115 321, −104.117 560, −104.129 299, −104.117 475, −104.124 413, −104.113 284, −104.128 735, −104.123 884, and −104.112 906 a.u., respectively.

Image of FIG. 2.
FIG. 2.

The dipole moment in the ground state of BNB calculated by the SA-CASSCF method along the coordinate of distortion . The continuous line and at confirm that the symmetry breaking is real, not artifactual.

Image of FIG. 3.
FIG. 3.

(a) The three-dimensional adiabatic potential energy surface of the BNB radical in the ground state computed by the MS-MR-CASPT2 method; is the distance between two B atoms (in Å) and is the same as in Fig. 1. The energy (in ) at the saddle point is shifted to zero. (b) The two-dimensional contour map of the BNB radical in the ground state .

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/content/aip/journal/jcp/130/18/10.1063/1.3129822
2009-05-08
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Symmetry breaking in the ground state of BNB: A high level multireference study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/18/10.1063/1.3129822
10.1063/1.3129822
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