Calculation of inertia defect

Oka, Takeshi; Morino, Yonezo

doi:10.1016/0022-2852(61)90270-3

Cited by 309 publications

(56 citation statements)

References 16 publications

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“…At first sight, the agreement is not very good, but the experimental inertial defect is the sum of three terms (51). In addition to the contributions from vibrational motion, there are small contributions from centrifugal distortion and electronrotation interaction.…”

Section: Inertial Defectmentioning

confidence: 95%

Experimental and ab Initio Equilibrium Structure and Harmonic Force Field of 1,2,5-Oxadiazole

Vázquez

Demaison

González

et al. 2001

Journal of Molecular Spectroscopy

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Section: Inertial Defectmentioning

confidence: 95%

Experimental and ab Initio Equilibrium Structure and Harmonic Force Field of 1,2,5-Oxadiazole

Vázquez

Demaison

González

et al. 2001

Journal of Molecular Spectroscopy

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“….follm..rs from Eqs. , (8) and ( """ which requires only a knowledge· of the harmonic stretching force constants, and not the normal coordinate transformation or the k matrix elements.…”

Section: >·· 'mentioning

confidence: 99%

Influence of Vibrations on Molecular Structure Determinations. III. Inertial Defects

Herschbach

Laurie

1964

The Journal of Chemical Physics

206

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The relationships between various types of moments of inertia and vibration—rotation corrections are developed from general theory, with emphasis on the qualitative physical features and the quantities which may be calculated without knowledge of anharmonic force constants. The inertial defects of planar triatomic and tetratomic molecules and nonplanar molecules with a plane of symmetry are considered, and it is found that simple approximations, which depend mainly on the one or two modes of lowest frequency, give results within 10%—20% of the experimental values. The application of inertial defect corrections in structure analysis is illustrated for the calculation of HH distances in CH2Cl2, SiH2F2, and CH3CXO molecules (X = H, F, Cl, Br).

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“…The inertial defect is made up of three parts, resulting from vibration and electronic motion and centrifugal distortions. 68,69 The centrifugal distortion part is usually negligible for low rotational levels. The vibrational part, ∆ vib 0 , is a Coriolis effect; the electronic part, ∆ el 0 , results from off diagonal matrix elements of the orbital angular momentum operator.…”

Section: Discussionmentioning

confidence: 99%

“…The expression for ∆ vib 0 for molecules having C 2V -symmetry (e.g., SiH 2 and SiD 2 ) is well documented. 69 The expression for C s -symmetry molecule (e.g., SiHD) is readily obtained from the general expression 68 and symmetry constraints 70 to be…”

Section: Discussionmentioning

confidence: 99%

Detection and characterization of singly deuterated silylene, SiHD, via optical spectroscopy

Kokkin

Steimle

et al. 2016

The Journal of Chemical Physics

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Singly deuterated silylene has been detected and characterized in the gas-phase using high-resolution, two-dimensional, optical spectroscopy. Rotationally resolved lines in the 0 0 0X 1 A ′ →Ã 1 A ′′ band are assigned to both c-type perpendicular transition and additional parallel, axis-switching induced bands. The extracted rotational constants were combined with those for SiH 2 and SiD 2 to determine an improved equilibrium bond length, r SiH , and bond angle, θ, of 1.5137 ± 0.0003 Å and 92.04 • ± 0.05 • , and 1.4853 ± 0.0005 Å and 122.48 • ± 0.08 • for theX 1 A ′ (0, 0, 0) andÃ 1 A ′′ (0, 0, 0) state respectively. The dispersed fluorescence consists of a long progression in theÃ 1 A ′′ (0, 0, 0) →X 1 A ′ (0, ν 2 , 0) emission which was analyzed to produce vibrational parameters. A strong quantum level dependence of the rotationally resolved radiative decay curves is analyzed. Published by AIP Publishing. [http://dx

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Calculation of inertia defect

Cited by 309 publications

References 16 publications

Experimental and ab Initio Equilibrium Structure and Harmonic Force Field of 1,2,5-Oxadiazole

Experimental and ab Initio Equilibrium Structure and Harmonic Force Field of 1,2,5-Oxadiazole

Influence of Vibrations on Molecular Structure Determinations. III. Inertial Defects

Detection and characterization of singly deuterated silylene, SiHD, via optical spectroscopy

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