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Zarkova, L.; Pirgov, P; Hohm, Uwe; Chrissanthopoulos, A.; Stefanov, Boris B.

doi:10.1023/a:1006706510540

Cited by 7 publications

(7 citation statements)

References 28 publications

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“…A scaling factor of 0.999 is employed in the fingerprint region (500−2500 cm -1 ), whereas scaling factors of 1.032 and 0.958 are employed in the pre- and postfingerprint regions. b From ref . c From ref .…”

Section: Resultsmentioning

confidence: 99%

“…Vibrational frequencies are further refined at B3LYP/cc-pVDZ by optimizing the reference geometry at Opt=Tight and recalculating the frequencies with the (UltraFine) pruned (99, 590) grid. These refined frequencies are presented along with the calculated frequencies of Zarkova et al in Tables and . Our RMS deviations are comparable to those of ref in the 500−2500 cm -1 range for neopentane- d 0 and significantly smaller for TMS.…”

Section: Resultsmentioning

confidence: 99%

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Through Space Coupling and Fermi Resonances in Neopentane-d₀, -d₆, -d₉, and Tetramethylsilane

Petryk

Henry

2002

J. Phys. Chem. A

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A comparison of the CH vibrational overtone spectra of vapor phase neopentane-d 0 (C(CH3)4), -d 6 (C(CH3)2(CD3)2), and -d 9 (C(CH3)(CD3)3) and tetramethylsilane (TMS) in the frequency range Δv CH = 4−8 (10 800−18 200 cm-1) has revealed pronounced differences between the spectra of TMS and the neopentanes, and subtle differences among the spectra of the neopentanes. These spectral differences are interpreted as a manifestation of geometry and vibrational frequency dependent differences in coupling efficiencies that facilitate the de-excitation of local modes of vibration via IVR. Fermi resonance plays a key role in this coupling. Some of the states are perturbed by through space coupling (a collision-like van der Waals interaction) that can facilitate IVR. The normal modes of vibration, which are implicated in Fermi resonance of the neopentanes and TMS, have been calculated ab initio using density functional theory and are shown to be affected by through space interactions.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Through Space Coupling and Fermi Resonances in Neopentane-d₀, -d₆, -d₉, and Tetramethylsilane

Petryk

Henry

2002

J. Phys. Chem. A

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“…These problems make the use of the VESM model inadequate because of the enormously increasing computational time ͓proportional to 1 2 n s (n s ϩ1) ͔. The ITDP has been discussed in detail elsewhere ͑see, for example, Zarkova et al 21,23,26 ͒. It will be outlined here briefly.…”

Section: Isotropic Temperature-dependentmentioning

confidence: 99%

“…For XY 4 Z 12 molecules their number is Nϭ3lϪ6ϭ45 ͑l being the number of atoms͒, and only a part of them were known. The problem has been successfully resolved by means of convenient experimental and mathematical methods ͑see our recently published papers.͒ 26,27 3.4.1 Tetramethyl Methane, C"CH 3 … 4 …”

Section: Sulfur Hexafluoride Sfmentioning

confidence: 99%

“…The quality of these data as experimental input data has recently been demonstrated in the case of TMM. 26,27 In our model the temperature dependence of the potential parameters r m and arises from the vibrational excitation. This model also allows for the inclusion of other temperature-dependent effects ͑for example, rotational excitation or q deformation͒.…”

Section: Isotropic Temperature-dependent Potentialmentioning

confidence: 99%

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pVT –Second Virial Coefficients B(T ), Viscosity η(T ), and Self-Diffusion ρD(T) of the Gases: BF3, CF4, SiF4, CCl4, SiCl4, SF6, MoF6, WF6, UF6, C(CH3)4, and Si(CH3)4 Determined by Means of an Isotropic Temperature-Dependent Potential

Zarkova

Hohm²

2002

Journal of Physical and Chemical Reference Data

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We present results on self-consistent calculations of second pVT–virial coefficients B(T), viscosity data η(T), and diffusion coefficients ρD(T) for eleven heavy globular gases: boron trifluoride (BF3), carbon tetrafluoride (CF4), silicon tetrafluoride (SiF4), carbon tetrachloride (CCl4), silicon tetrachloride (SiCl4), sulfur hexafluoride (SF6), molybdenum hexafluoride (MoF6), tungsten hexafluoride (WF6), uranium hexafluoride (UF6), tetramethyl methane (C(CH3)4, TMM), and tetramethyl silane (Si(CH3)4, TMS). The calculations are performed mainly in the temperature range between 200 and 900 K by means of isotropic n−6 potentials with temperature-dependent separation rm(T) and potential well depth ε(T). The potential parameters at T=0 K (ε, rm, n) and the enlargement of the first level radii δ are obtained solving an ill-posed problem of minimizing the squared deviations between experimental and calculated values normalized to their relative experimental error. The temperature dependence of the potential is obtained as a result of the influence of vibrational excitation on binary interactions. This concept of the isotropic temperature-dependent potential (ITDP) is presented in detail where gaseous SF6 will serve as an example. The ITDP is subsequently applied to all other gases. This approach and the main part of the results presented here have already been published during 1996–2000. However, in some cases the data are upgraded due to the recently improved software (CF4, SF6) and newly found experimental data (CF4, SiF4, CCl4, SF6).

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Extending the approach of the temperature-dependent potential to the small alkanes CH4, C2H6, C3H8, n-C4H10, i-C4H10, n-C5H12, C(CH3)4, and chlorine, Cl2

Hohm

Zarkova

2004

Chemical Physics

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Untitled

Cited by 7 publications

References 28 publications

Through Space Coupling and Fermi Resonances in Neopentane-d₀, -d₆, -d₉, and Tetramethylsilane

Through Space Coupling and Fermi Resonances in Neopentane-d₀, -d₆, -d₉, and Tetramethylsilane

pVT –Second Virial Coefficients B(T ), Viscosity η(T ), and Self-Diffusion ρD(T) of the Gases: BF3, CF4, SiF4, CCl4, SiCl4, SF6, MoF6, WF6, UF6, C(CH3)4, and Si(CH3)4 Determined by Means of an Isotropic Temperature-Dependent Potential

Extending the approach of the temperature-dependent potential to the small alkanes CH4, C2H6, C3H8, n-C4H10, i-C4H10, n-C5H12, C(CH3)4, and chlorine, Cl2

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Untitled

Cited by 7 publications

References 28 publications

Through Space Coupling and Fermi Resonances in Neopentane-d0, -d6, -d9, and Tetramethylsilane

Through Space Coupling and Fermi Resonances in Neopentane-d0, -d6, -d9, and Tetramethylsilane

pVT –Second Virial Coefficients B(T ), Viscosity η(T ), and Self-Diffusion ρD(T) of the Gases: BF3, CF4, SiF4, CCl4, SiCl4, SF6, MoF6, WF6, UF6, C(CH3)4, and Si(CH3)4 Determined by Means of an Isotropic Temperature-Dependent Potential

Extending the approach of the temperature-dependent potential to the small alkanes CH4, C2H6, C3H8, n-C4H10, i-C4H10, n-C5H12, C(CH3)4, and chlorine, Cl2

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Through Space Coupling and Fermi Resonances in Neopentane-d₀, -d₆, -d₉, and Tetramethylsilane

Through Space Coupling and Fermi Resonances in Neopentane-d₀, -d₆, -d₉, and Tetramethylsilane