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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
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Affiliations:
1 Laboratory of Physical Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, P.O. Box 64004, Zografou, 157 10 Athens, Greece
a) Author to whom correspondence should be addressed. Electronic mail: mavridis@chem.uoa.gr.
J. Chem. Phys. 128, 144308 (2008)
/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

FIG. 1.

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

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.

FIG. 3.

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

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.

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

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).

Table II.

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

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 .

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.

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 .

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 .

/content/aip/journal/jcp/128/14/10.1063/1.2902284
2008-04-11
2014-04-18

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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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