INFRARED SPECTRA OF NaF AND KF

Ritchie, R. K.; Lew, H.

doi:10.1139/p64-004

Cited by 20 publications

(3 citation statements)

References 15 publications

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“…The CCSD(T)(CV)/awCVQZ calculated vibrational frequencies for the diatomic molecules are given in Table . The calculated frequencies are in excellent agreement with the experimental values, ,,,– within 1−2 cm −1 . As with the bond lengths shown in Table , agreement with experiment is improved if larger basis sets, CBS extrapolation, and higher-order correlation recovery is included.…”

Section: Resultssupporting

confidence: 81%

“…FCI(FC)/VTZ. The corresponding component values (cm −1 ) are LiF = 911.03 − 0.38 + 0.41 − 0.22 − 0.07; LiCl = 644.20 − 0.38 − 0.04 − 0.14 − 0.03. d Reference . e Infrared spectrum; refs and . f Calculated from microwave results; ref . g Calculated from the rotational constants by use of Dunham’s theory; refs and . h Infrared spectrum of the isotopic mixture; refs and . i Estimated from the experimental rotational and centrifugal distortion constants; refs and . j Estimated from the rotational and centrifugal distortion constants; ref . k Calculated from experimental bond distance and harmonic frequency; ref . l Infrared spectrum; refs and . ω e from also IR frequencies in low-temperature rare gas matrix; ref . m Infrared spectrum; ref and . n Molecular beam studies of rotational spectrum; ref . o Estimated from the rotational and centrifugal distortion constants, both extrapolated to equilibrium; ref . p Estimated by comparison with those for LiO, LiF, and NaF; ref . q Applying the Dunham theory to the microwave results; refs and . r Infrared spectrum; ref . s Dunham theory applied to the microwave results; ref . t Fundamental in solid nitrogen matrix; refs and . u Estimated by comparison with those for LiF and KF gases; ref . v Fit using a Dunham expansion at CCSD(T)/awCVTZ level. …”

Section: Resultsmentioning

confidence: 99%

“… l Infrared spectrum; refs and . ω e from also IR frequencies in low-temperature rare gas matrix; ref . …”

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Structures and Heats of Formation of Simple Alkali Metal Compounds: Hydrides, Chlorides, Fluorides, Hydroxides, and Oxides for Li, Na, and K

Vasiliu

Peterson

et al. 2010

J. Phys. Chem. A

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Geometry parameters, frequencies, heats of formation, and bond dissociation energies are predicted for simple alkali metal compounds (hydrides, chlorides, fluorides, hydroxides and oxides) of Li, Na, and K from coupled cluster theory [CCSD(T)] calculations including core-valence correlation with the aug-cc-pwCVnZ basis set (n = D, T, Q, and 5). To accurately calculate the heats of formation, the following additional correction were included: scalar relativistic effects, atomic spin-orbit effects, and vibrational zero-point energies. For calibration purposes, the properties of some of the lithium compounds were predicted with iterative triple and quadruple excitations via CCSDT and CCSDTQ. The calculated geometry parameters, frequencies, heats of formation, and bond dissociation energies were compared with all available experimental measurements and are in excellent agreement with high-quality experimental data. High-level calculations are required to correctly predict that K(2)O is linear and that the ground state of KO is (2)Sigma(+), not (2)Pi, as in LiO and NaO. This reliable and consistent set of calculated thermodynamic data is appropriate for use in combustion and atmospheric simulations.

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