CO2–HF: A linear molecule

Baiocchi, F. A.; Dixon, T. A.; Joyner, C.H.; Klemperèr, William

doi:10.1063/1.441114

Cited by 160 publications

(37 citation statements)

References 11 publications

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“…The most important factor for stability of structure is the comparison of Gibbs energy under various temperatures. Comparing Gibbs energy differences, as shown in Table I, proved that the linear structure was favored by the ⌬G calculation for an ordinary experimental temperature of T Ͼ 40 K. This result is consistent with the experimental findings of Klemperer and colleagues [21]. The following problems were simplified by selecting the linear structure of the CO 2 .…”

Section: Computation Methodssupporting

confidence: 84%

“…HF, as shown in Figure 2, were demonstrated: a bent type and linear type (see Ref. [24]; also note the d CAO of the monomer from Table C.12 of Ref. [25] and the d HF of the monomer from Table 3.1 of Ref.…”

Section: Computation Methodsmentioning

confidence: 99%

“…In addition, experimental study of microwave and radiofrequency spectroscopy [21] and calculation-based studies [22,23] of the weakly bound CO 2 . .…”

Section: Computation Methodsmentioning

confidence: 99%

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Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO₂, and various amines

Chen

Hong

2005

Int J of Quantum Chemistry

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systems, using the Gaussian 98 package at the B3LYP/6-311ϩϩG(3df,2pd) level. The syn-fluoroformic acid or syn-fluoroformic acid plus NH 3 or amine conformers are more stable than the related anti-fluoroformic acid or antifluoroformic acid plus NH 3 or amine conformers. However, the above-mentioned weakly bound complexes are more stable than both the related syn-and anti-type fluoroformic acid or acid plus NH 3 or amine conformers and their related decomposed into CO 2 ϩ HF or CO 2 ϩ NHR 3 F (RAH, CH 3 ) combined molecular systems. Five reaction channels of the weakly bound complexes exist. Each channel includes weakly bound complexes and their related above-mentioned systems. Moreover, each reaction channel contains two transition states. The transition state between the weakly bound complex and anti-fluoroformic acid type structure (T 13 ) is significantly higher than that of internal rotation (T 23 ) between syn-and anti-FCO 2 H (or FCO 2 H . . . NR 3 ) structures. However, the above-mentioned T 13 can significantly decrease its energy by adding the third molecule NH 3 or NR 3 (RAH or CH 3 ). The more CH 3 that is substituted in NR 3 of the reaction channel, the lower the activation energy of the transition state in the system is affected.

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Section: Computation Methodssupporting

confidence: 84%

Section: Computation Methodsmentioning

confidence: 99%

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Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO₂, and various amines

Chen

Hong

2005

Int J of Quantum Chemistry

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“…This system has been the subject of a number of previous microwave 24,25 and infrared [26][27][28][29] spectroscopic studies from which it is known that the complex is linear, with the H-F subunit hydrogen bonded to the carbon dioxide. The F-center laser used in the present study is ideally suited to excite the H-F stretching vibration located near 3909.32 cm Ϫ1 .…”

Section: Intermolecular V -V Energy Transfer In the Photodissociationmentioning

confidence: 99%

Intermolecular V–V energy transfer in the photodissociation of CO2–HF(v=1)

Oudejans

Miller

1998

The Journal of Chemical Physics

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The Cr + -D 2 cation complex: Accurate experimental dissociation energy, intermolecular bond length, and vibrational parametersThe dissociation dynamics of HeI 35 Cl (B,v ′ =2,3) complexes with varying amounts of internal energy J. Chem. Phys. 122, 044318 (2005); 10.1063/1.1829971Rovibrational and dynamical properties of the hydrogen bonded complex ( CH 2 ) 2 S-HF : A combined free jet, cell, and neon matrix-Fourier transform infrared study Photofragment final state distributions have been measured for the vibrational predissociation of CO 2 -HF corresponding to excitation of the H-F stretching vibration. The method used in these studies combines photofragment translational spectroscopy, pendular state orientation methods, and laser probing to provide distributions that include the interfragment state correlations. The results clearly show that the dominant dissociation channel involves intermolecular V -V energy transfer corresponding primarily to excitation of the asymmetric stretching vibration of the CO 2 fragment. The dissociation energy of the complex has also been determined to be 672Ϯ4 cm Ϫ1 .

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“…Nevertheless, there is an apparent contradiction between the computed bent structure and the experimental linear structure [2]. This may be resolved by noting that there are two equivalent bent equilibrium structures on the intermolecular surface which are easily interconverted, since the potential curve joining them is very flat.…”

Section: Hydrogen Bonded Complexesmentioning

confidence: 72%

An ab initio study of the structures and stabilities of the complexes of the bases N2O, CO2, and CO with the acids FH, H+, and Li+

Bene

Frisch²

2009

Int. J. Quantum Chem.

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The geometries of the complexes of the bases N20, COz, and CO with the acids FH, H', and Li+ have been optimized at second-order Mdler-Plesset perturbation theory with the 6-3 1 +G( d,p) basis set. Interaction energies were computed at QCISD(T)/6-31+G(2d,2p). The complexes FH. --0" and FH ---NNO have bent and linear geometries, respectively, in agreement with experimental data. The complex FH * * -OCO also has a bent equilibrium structure, although at room temperature a vibrationally averaged linear structure is observed. FH e e e CO and FH -e * OC have linear structures. Nand O-protonated N 2 0 and protonated COz have bent structures, whereas C-and O-protonated CO are linear. The Li+ complexes of all of these bases are also linear. Association of H+, Li+, and FH with N20 occurs preferentially at 0, although interaction energies for association at N are similar. In contrast, association of these acids with CO is significantly stronger at C than at 0. The most stable hydrogen bonded complexes FH --. ONN, FH * * * OCO, and FH ---CO have similar stabilization enthalpies at 298 K of -2.2--2.5 kcal/mol. The order of proton affinities of these bases is CO > NzO > C02, while the order of lithium ion affinities is reversed.

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CO2–HF: A linear molecule

Cited by 160 publications

References 11 publications

Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO₂, and various amines

Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO₂, and various amines

Intermolecular V–V energy transfer in the photodissociation of CO2–HF(v=1)

An ab initio study of the structures and stabilities of the complexes of the bases N2O, CO2, and CO with the acids FH, H+, and Li+

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CO2–HF: A linear molecule

Cited by 160 publications

References 11 publications

Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO2, and various amines

Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO2, and various amines

Intermolecular V–V energy transfer in the photodissociation of CO2–HF(v=1)

An ab initio study of the structures and stabilities of the complexes of the bases N2O, CO2, and CO with the acids FH, H+, and Li+

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Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO₂, and various amines

Theoretical study of reaction channels for the weakly bound complex systems created with HF, CO₂, and various amines