The Fourier Transform IR Spectra of CIF and BrF

Bürger, H.; Jacob, Eberhard; Fähnle, M.

doi:10.1515/zna-1986-0806

Cited by 24 publications

(7 citation statements)

References 11 publications

(15 reference statements)

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“…The centrifugal distortion constants D were fixed to values from Ref. 13. The derived spectroscopic constants are in Table IV.…”

Section: Resultsmentioning

confidence: 99%

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Hyperfine constants of bromine and iodine monofluoride

Müller¹,

Gerry²

1995

The Journal of Chemical Physics

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The JЈϪJЉϭ1Ϫ0 rotational transitions of 79 BrF, 81 BrF, and IF have been reinvestigated in the ground and first excited vibrational states using microwave Fourier transform spectroscopy. For IF, lines were also detected in the second excited vibrational state. Bromine and iodine nuclear quadrupole coupling constants, spin-rotation constants for all nuclei, and tensor and scalar spinspin coupling constants ͑S and J͒, have been determined along with the rotational constants. Antishielding occurs at the fluorine nucleus for both BrF and IF, as has been found earlier for ClF. The antishielding has been rationalized following a model developed for ClF. The ratio 1.197 0514 ͑32͒ has been found for the equilibrium bromine quadrupole coupling constants of 79/81 BrF.

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“…The centrifugal distortion constants D were fixed to values from Ref. 13. The derived spectroscopic constants are in Table IV.…”

Section: Resultsmentioning

confidence: 99%

“…5 BrF disproportionates to Br 2 and BrF 3 , and IF to I 2 and IF 5 . 6 Nevertheless, both have been subjects of a number of rotational 7-12 and vibrational [13][14][15][16][17] spectroscopic studies. These have produced rotational and centrifugal distortion constants as well as Br and I hyperfine constants.…”

Section: Introductionmentioning

confidence: 99%

Hyperfine constants of bromine and iodine monofluoride

Müller¹,

Gerry²

1995

The Journal of Chemical Physics

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“…Experimental harmonic frequencies for the diatomics were taken from Huber and Herzberg (for ClF, a significantly revised remeasurement , was substituted), while (quasi-)experimental data for polyatomics were compiled from various studies. Some of these are from experimental studies (C 2 H 2 , ClCN, CO 2 , CS 2 , H 2 O, H 2 S, HCN, N 2 O, OCS, and SO 2 ) and others from computed force fields that were adjusted in variational or perturbational calculations for best agreement with experiment (NH 3 , C 2 H 4, CCl 2 , CF 2 , CH 4 , H 2 CO, H 2 CS, PH 3 , and CH 3 OH), while in two cases (HOCl and BH 3 ), outright ab initio calculations of near-spectroscopic quality were used.…”

Section: Computational Detailsmentioning

confidence: 99%

Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies

Martin

Kesharwani

2014

J. Chem. Theory Comput.

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We consider basis set convergence and the effect of various approximations to CCSD(T)-F12 for a representative sample of harmonic frequencies (the HFREQ2014 set). CCSD(T*)(F12*)/cc-pVDZ-F12 offers a particularly favorable compromise between accuracy and computational cost: its RMSD <3 cm(-1) from the valence CCSD(T) limit is actually less than the remaining discrepancy with the experimental value at the valence CCSD(T) limit (about 5 cm(-1) RMSD). CCSD(T)-F12a and CCSD(T)-F12b appear to benefit from error compensation between CCSD and (T).

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“…accurate values are available from experimental or very refined computational studies. The H29 set includes: H 2 O, 54 HCN, 55 CO 2 , 56 C 2 H 2 , 57-59 CO, 60 F 2 , 60 HF, 60 N 2 , 60 N 2 O, 61 H 2 , 62 OH : , 62 Cl 2 , 60 CS,60 HCl,60 ClCN,63 ClF,64,65 SiO,65 NH 3 , 66 CF 2 , 67 H 2 CO, 68 C 2 H 2 O, 69 CH 4 , 70 HNO, 71 PH 3 , 72 CCl 2 , 73 H 2 CS, 74 C 2 H 4 , 75 BH 3 , 76 and HOCl 77 .…”

mentioning

confidence: 99%

Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry

2023

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The junChS‐F12 composite method has been improved by means of the latest implementation of the CCSD(F12*)(T+) ansatz and validated for the thermochemistry of molecules containing atoms of the first three rows of the periodic table. A thorough benchmark showed that this model, in conjunction with cost‐effective revDSD‐PBEP86‐D3(BJ) reference geometries, offers an optimal compromise between accuracy and computational cost. If improved geometries are sought, the most effective option is to add MP2‐F12 core‐valence correlation corrections to CCSD(T)‐F12b/jun‐cc‐pVTZ geometries without the need of performing any extrapolation to the complete basis set limit. In the same vein, CCSD(T)‐F12b/jun‐cc‐pVTZ harmonic frequencies are remarkably accurate without any additional contribution. Pilot applications to noncovalent intermolecular interactions, conformational landscapes, and tautomeric equilibria confirm the effectiveness and reliability of the model.

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The Fourier Transform IR Spectra of CIF and BrF

Cited by 24 publications

References 11 publications

Hyperfine constants of bromine and iodine monofluoride

Hyperfine constants of bromine and iodine monofluoride

Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies

Accurate thermochemistry at affordable cost by means of an improved version of the JunChS‐F12 model chemistry

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