Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH

Breidung, Jürgen; Demaison, J.; Deü, Jean-François; Margulès, L.; Collet, D.; Mkadmi, E.B.; Perrin, A.; Thiel, Walter

doi:10.1016/j.jms.2004.06.009

Cited by 32 publications

(66 citation statements)

References 44 publications

(86 reference statements)

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“…The results are close to the experimental value [2]: 0.9154. Our values of the structural parameters are consistent with those reported in the literature at the (CCSD(T)/TZ2Pf(ae)) theory level [9]. In addition, this result is also in agreement with the values found by Collet and Perrin [27].…”

Section: Results and Discussion Equilibrium Structuresupporting

confidence: 92%

“…In agreement with previous experimental [2,7,8,10] and theoretical [4,8,9] results, after complete molecular relaxation, all the methods found a planar structure of C s symmetry. The fully optimized molecular parameters are collected in Table III, where they are compared to previous theoretical and experimental values.…”

Section: Results and Discussion Equilibrium Structuresupporting

confidence: 91%

“…We observe that the bond lengths and angles obtained by MP2 (Full) and CCSD methods are similar. There is little difference with the experimental values [2] and with the theoretical data reported by Coudert et al [4] and Breidung et al [9] As expected, the CCSD/ aug-cc-pVTZ level of theory yields the closest values to the experimental [2] and CCSD(T)/ccpVQZ theoretical data [4]. We observe that the two BAF bonds have different bond length, being longer the bond corresponding to the hydrogen closer to the oxygen, see Figure 1.…”

Section: Results and Discussion Equilibrium Structuresupporting

confidence: 83%

“…The assignments were guided by ab initio calculations at the CCSD(T)/6-311þG(d,p) level of theory [8]. On the other hand, the variation of equilibrium geometry, centrifugal distortion, rotation-vibration, and rotational and anharmonic constants, from the normal coordinate force fields, have been determined at the MP2 and CCSD(T) level using different basis sets [9].…”

Section: Introduction Dmentioning

confidence: 99%

“…The tunneling-torsional splitting has been estimated using the results of the calculations for the ground vibrational state. The IR spectra for the 2m 9 and m 4 bands were analyzed under high resolution [10]. A splitting of 0.005 and 0.0035 cm À1 was observed for the energy levels of the 9 2 and 4 1 states, respectively.…”

mentioning

confidence: 99%

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Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane

Meléndez¹,

Muñoz‐Caro²,

Niño³

et al. 2011

Int J of Quantum Chemistry

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ABSTRACT:In this work, we present a complete structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane (BF 2 OH) at the HF/aug-cc-pVTZ, MP2(full)/aug-cc-pVTZ, and CCSD/aug-cc-pVTZ theory levels. After full relaxation of the geometry, the equilibrium structure is found in a planar conformation of C s symmetry. The difference in the two BF distances suggests the existence of a nonbonded interaction between the fluorine and oxygen atoms. The structural and energetic variation of BF 2 OH as a function of the OH torsional angle is considered. The torsional barrier, at the CCSD/aug-cc-pVTZ level, and including the effect of the zeropoint energy of the remaining vibrations, is found 2,728 cm À1 . In addition, an anharmonic Hamiltonian for the OH torsional mode is presented and variationally solved. To simplify the treatment and to classify the energy levels, BF 2 OH is classified under a G 4 nonrigid group accounting for the inversion symmetry of the molecule and the interchange of the fluorine atoms. The computed torsional energy levels exhibit a very small inversion splitting. The torsional spectrum is simulated considering the dipole moment components along the principal axes of inertia as an explicit function of the torsional coordinate. We observe three dominant bands in the spectrum formed by doublets corresponding to m 9 ¼ 0 ! 1, 2 transitions. The fundamental is an a-type, Franck-Condon, transition. This is the strongest and appears at 466.80 cm À1 with relative intensity 0.4312. The m 9 ¼ 0 ! 2 bands correspond to doublets of b-and c-type, i.e., Herzberg-Teller transitions. These are two overlapping bands found at 890.92 and 890.94 cm À1 with intensity 0.2207 for the b-type band and 0.2193 for the c-type band.

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Section: Results and Discussion Equilibrium Structuresupporting

confidence: 92%

Section: Results and Discussion Equilibrium Structuresupporting

confidence: 91%

Section: Results and Discussion Equilibrium Structuresupporting

confidence: 83%

Section: Introduction Dmentioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane

Meléndez¹,

Muñoz‐Caro²,

Niño³

et al. 2011

Int J of Quantum Chemistry

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Coronary stenting through 4 french diagnostic catheter

Meier

Binder

Vogel

2012

Cathet Cardio Intervent

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Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules containing the OH or the CH₃ group

et al. 2014

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The semiexperimental (SE) technique, whereby equilibrium rotational constants are derived from experimental ground-state rotational constants and corrections based on an ab initio cubic force field, has the reputation to be one of the most accurate methods to determine an equilibrium structure ( reSE). However, in some cases, it cannot determine accurately the position of the hydrogen. To investigate the origins of this difficulty, the SE structures of several molecules containing either the OH or the CH3 group are determined and compared to their best ab initio counterparts. It appears that an important factor is the accuracy of the geometry used to calculate the force field, in particular when the least-squares system is not well conditioned. In this case, the mixed regression method is often an easy way to circumvent this difficulty.

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Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH

Cited by 32 publications

References 44 publications

Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane

Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane

Coronary stenting through 4 french diagnostic catheter

Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules containing the OH or the CH₃ group

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Ground-state constants, ab initio anharmonic force field, and equilibrium structure of F2BOH

Cited by 32 publications

References 44 publications

Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane

Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane

Coronary stenting through 4 french diagnostic catheter

Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules containing the OH or the CH3 group

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Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules containing the OH or the CH₃ group