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Ab initio investigation of the electronic structure and bonding of BH, , and HBBH molecules
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10.1063/1.2902284
/content/aip/journal/jcp/128/14/10.1063/1.2902284
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/14/10.1063/1.2902284

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curves of the first 32 electronic states of the BH molecule at the MRCI/dAC5Z level of theory.

Image of FIG. 2.
FIG. 2.

Calculated vs experimentally measured energy separations of several states of BH. Since is experimentally unknown, the corresponding level has been set to our calculated value, while the experimental line has been drawn ( separation) higher.

Image of FIG. 3.
FIG. 3.

potential energy curves of the anion. The state of BH is also included for comparison.

Image of FIG. 4.
FIG. 4.

MRCI/C5Z potential energy profiles with respect to B–B distance of the HBBH molecule. The B–H distance is optimized at every B–B bond length.

Image of FIG. 5.
FIG. 5.

MRCI/C5Z potential energy profiles with respect to HBB–H distance of the HBBH molecule. The H–B–BH bond distances are smoothly varied to match their final asymptotic values as a function of the HBB–H bond distance.

Tables

Generic image for table
Table I.

Existing experimental data of the molecule. Equilibrium bond distances (Å), spectroscopic parameters , , , , , , dipole moments , and energy separations . Spectroscopic parameters are defined through the relation , (see Ref. 4).

Generic image for table
Table II.

Calculated atomic energy separations between the ground state of and its first seven excited states , , , , , , , and . The ∗ symbol signifies Rydberg states.

Generic image for table
Table III.

Total energies , equilibrium bond distances (Å), dissociation energies (kcal/mol), harmonic and anharmonic frequencies , , rotational-vibrational coupling constants , centrifugal distortions , dipole moments (D), and energy separations of 32 electronic states of the molecule. Basis set .

Generic image for table
Table IV.

Dominant equilibrium MRCI configurations, corresponding Mulliken atomic populations, and total charge on the boron atom of the BH molecule for 29 bound states.

Generic image for table
Table V.

Total energies , equilibrium bond distances , dissociation energies , zero point energy , harmonic and anharmonic frequencies , and , rotational-vibrational constants , ionization energy IE(eV), and the energy separation of the anion . Results from the literature are also given for comparison. Basis set .

Generic image for table
Table VI.

Absolute energy values , equilibrium HB–BH and H–BB–H bond distances (B–B) and (B–H) in Å, binding energies and (kcal/mol), harmonic frequencies , and energy splittings of the first three electronic states of the linear molecule. Basis set .

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/content/aip/journal/jcp/128/14/10.1063/1.2902284
2008-04-11
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio investigation of the electronic structure and bonding of BH, BH−, and HBBH molecules
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/14/10.1063/1.2902284
10.1063/1.2902284
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