Ab Initio Investigation of the Vibronic and Magnetic Hyperfine Effects in theX2ΠuState of[formula]

Perić, Miljenko; Engels, Bernd

doi:10.1006/jmsp.1995.0006

Cited by 19 publications

(11 citation statements)

References 13 publications

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“…In vectorial form, the relations [26] read ρ T = ( ρ 1 − ρ 2 )/2, ρ C = ( ρ 1 + ρ 2 )/2. The Hamiltonian also incorporates the electronic coordinate θ conjugate to the z-component of the electronic angular momentum operator, L z .…”

Section: Tetra-atomic Moleculesmentioning

confidence: 99%

“…Such an approach to the RennerTeller effect in tetra-atomic molecules has been developed in our laboratory (18,19,22,23). The range of its applicability has continuously been extended so that it enables us now to tackle also the spin-orbit and magnetic hyperfine effects (24)(25)(26), as well as large-amplitude bending vibrations (27,28). It has been employed to calculate vibronic spectra of several species in and electronic states, e.g., C 2 H + 2 (23,24), (25,26,29), HCCO (28), and HCCS (30).…”

Section: Introductionmentioning

confidence: 99%

“…The range of its applicability has continuously been extended so that it enables us now to tackle also the spin-orbit and magnetic hyperfine effects (24)(25)(26), as well as large-amplitude bending vibrations (27,28). It has been employed to calculate vibronic spectra of several species in and electronic states, e.g., C 2 H + 2 (23,24), (25,26,29), HCCO (28), and HCCS (30). However, the availability of such program packages for ab initio handling of the problem considered does not call into question the usefulness of perturbative approaches for interpretation of a usually very restricted sample of experimental findings.…”

Section: Introductionmentioning

confidence: 99%

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Perturbative Handling of the Renner–Teller Effect and Spin–Orbit Coupling in Π Electronic States of Triatomic and Tetra-atomic Molecules

Perić

Peyerimhoff

2002

Journal of Molecular Spectroscopy

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Section: Tetra-atomic Moleculesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Perturbative Handling of the Renner–Teller Effect and Spin–Orbit Coupling in Π Electronic States of Triatomic and Tetra-atomic Molecules

Perić

Peyerimhoff

2002

Journal of Molecular Spectroscopy

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“…The main practical advantage of this method was that it made possible to obtain the term values and the wave functions for all (bending) vibronic levels of interest. It enables also handling the interplay between the vibronic, spin-orbit [29,17], magnetic hyperfine couplings [30,31,[44][45][46][47], and the effects of large-amplitude bending vibrations [32][33][34][35]. Perturbative formulae were derived for a number of cases not handled by PK (particularly those involving the spinorbit coupling) [17,32,34,37,40,41,43].…”

Section: Introductionmentioning

confidence: 99%

An ab initio model for handling the Renner–Teller effect in tetra-atomic molecules. I. Introduction of coordinates and the Hamiltonian

et al. 2006

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“…5 The explanation for this behavior can be traced to the change in the character of one of the singly occupied π u orbitals which gains more and more σ character during the bending motion. Due to an increase of the direct contribution from this orbital, the calculated values of A iso ( 11 B) increase.…”

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confidence: 98%

Ab Initio Investigation of Vibrational Effects on Magnetic Hyperfine Coupling Constants in the X³Σ_g^- State of B₂H₂

1996

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The influence of the vibrational motion on the magnetic hyperfine coupling constants (hfcc's) in the X 3 Σ gof B 2 H 2 is investigated by means of ab initio methods. The present study clearly shows that for the isotropic hfcc's of the boron centers the incorporation of the vibrational effects is essential already for the vibrational ground state. For the boron center the isotropic hfcc's calculated for the lowest vibrational state (A iso ( 11 B) ) -5.2 MHz) differ considerably from the value obtained at the equilibrium geometry (A iso ( 11 B) ) -14.0 MHz) but agrees excellently with the experimental value (A iso ( 11 B) ) -5.2 MHz) obtained previously. For the hydrogen centers and for all anisotropic hfcc's the effects are found to be much smaller. In the present study the averaged values for various vibrational states and isotopic effects are given.Binary boron species receive more and more attention 1 because the process of their thermal decomposition is potentially important in the creation of thin metallic films involved in the manufacture of semiconductor devices. The HBBH molecule, which represents one of the simplest members of the family of binary boron species, was studied by various theoretical approaches. 2 Very recently, in an excellent study Knight and co-workers 3 described an experimental characterization of HBBH using electron spin resonance (ESR) in neon and argon matrices at 4 K. With the exception of A iso ( 11 B) the measured magnetic hyperfine coupling constants (hfcc's) showed close agreement with ab initio theoretical calculations conducted as a part of their study. For A iso ( 11 B), however, a large discrepancy between the experimental (-5.2(4) MHz) and the theoretical value (-19.1 MHz) was found.In a previous ab initio investigation of the X 2 Π u state of B 2 H 2 + , 4,5 we found that the isotropic hfcc's of the boron center are largely affected by vibronic effects arising from the cis and the trans bending motion. Because the neutral and the ionic systems are very similar, analogous results are also expected for the B 2 H 2 molecule.For the description of the vibrational effects we employ the potential energy surface obtained in a current study 6 that uses the same method as employed in our B 2 H 2 + study. To obtain the electronic hfcc's as a function of the nuclear geometry we employed the AO basis set given by Chipman. 7 The electronic hfcc's are calculated using the MRD CI/B K method. 8 In all calculations of the electronic hfcc's the bond distances are kept fixed at the optimized values of the equilibrium geometry (B-H ) 2.231 bohr; B-B ) 2.869 bohr).At the equilibrium geometry (linear nuclear arrangement) we obtained A iso ( 11 B) ) -14.0 MHz and A iso (H) ) -41.4 MHz. Both values are somewhat different from the theoretical values obtained by Knight and co-workers (A iso ( 11 B) ) -19.

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Ab Initio Investigation of the Vibronic and Magnetic Hyperfine Effects in theX2ΠuState of[formula]

Cited by 19 publications

References 13 publications

Perturbative Handling of the Renner–Teller Effect and Spin–Orbit Coupling in Π Electronic States of Triatomic and Tetra-atomic Molecules

Perturbative Handling of the Renner–Teller Effect and Spin–Orbit Coupling in Π Electronic States of Triatomic and Tetra-atomic Molecules

An ab initio model for handling the Renner–Teller effect in tetra-atomic molecules. I. Introduction of coordinates and the Hamiltonian

Ab Initio Investigation of Vibrational Effects on Magnetic Hyperfine Coupling Constants in the X³Σ_g^- State of B₂H₂

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Ab Initio Investigation of the Vibronic and Magnetic Hyperfine Effects in theX2ΠuState of[formula]

Cited by 19 publications

References 13 publications

Perturbative Handling of the Renner–Teller Effect and Spin–Orbit Coupling in Π Electronic States of Triatomic and Tetra-atomic Molecules

Perturbative Handling of the Renner–Teller Effect and Spin–Orbit Coupling in Π Electronic States of Triatomic and Tetra-atomic Molecules

An ab initio model for handling the Renner–Teller effect in tetra-atomic molecules. I. Introduction of coordinates and the Hamiltonian

Ab Initio Investigation of Vibrational Effects on Magnetic Hyperfine Coupling Constants in the X3Σg- State of B2H2

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Ab Initio Investigation of Vibrational Effects on Magnetic Hyperfine Coupling Constants in the X³Σ_g^- State of B₂H₂