Two-Photon Spectroscopy of the Acetaldehyde−Ar Complex

Kim, Yangsoo; Fleniken, J.; Meyer, Henning

doi:10.1021/jp9906233

Cited by 5 publications

(7 citation statements)

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“…25 Further details will be given in a forthcoming publication describing the results for the overtone spectroscopy of the NO-Ne complex. 54 In performing a double-resonance experiment, it is important to investigate the degree to which the measured IR spectra depend on the REMPI detection scheme employed. Previously, 25 we detected vibrationally excited NO-Ar complexes through hot band transitions to the E 2 ⌺ ϩ state ͑T e ϭ60 628.8 cm Ϫ1 26 ͒.…”

Section: Methodsmentioning

confidence: 99%

A joint theoretical–experimental investigation of the lower bound states of the NO(X 2Π)–Ar complex

Kim

Fleniken

Meyer

et al. 2000

The Journal of Chemical Physics

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In an extension of recent work [Y. Kim, K. Patton, J. Fleniken, and H. Meyer, Chem. Phys. Lett. 318, 522 (2000)], overtone pumping followed by resonantly enhanced multiphoton ionization (REMPI) detection is used to record spectra corresponding to excitation of the lowest five bend–stretch vibrational levels of the NO(X 2Π,v=2)–Ar complex. High-quality ab initio potential energy surfaces, coupled-electron-pair (CEPA) and coupled cluster single double triple [CCSD(T)], are used to predict the positions of these same five states, but in the NO(X 2Π,v=0)–Ar complex. The vibrational wave functions and basis set expansion coefficients, determined within the adiabatic bender model, are then used to simulate the observed spectrum for excitation of the NO(X 2Π, v=2)–Ar complex. The overall position and rotational substructure matches the experiment extremely well, particularly when the simulation is based on the presumably more accurate CCSD(T) potential energy surfaces.

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Section: Methodsmentioning

confidence: 99%

A joint theoretical–experimental investigation of the lower bound states of the NO(X 2Π)–Ar complex

Kim

Fleniken

Meyer

et al. 2000

The Journal of Chemical Physics

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“…In particular, this approach opens the door to investigate the interaction of small molecules in electronically excited states. To date examples of complexes involving NO, HI [73], I2 [74], and acetaldehyde [18] have been reported. Typically, the two-photon transition involves an excited Rydberg state that is characterized by a structure very similar to the electronic ground state.…”

Section: (2 1 1) Rempi Spectroscopymentioning

confidence: 99%

“…In contrast to equation (9), all diatomic coordinates are referred to the mf frame. Note also that the second term involves the transformed mf diatomic angular momentum with the components given in equation (18) while the diatom Hamiltonian HBC involves directly the mf components. The quantum mechanical operators associated with the diOE erent angular momentum components are found again by applying the canonical quantization rule.…”

Section: …4 †mentioning

confidence: 99%

“…So far this type of spectroscopy has been applied successfully to complexes of the molecules NO or acetaldehyde with diOE erent rare gas atoms [17,18]. Since the complexes are generated in a molecular beam expansion, only the vibrational ground state has a signi® cant population and the spectroscopic information is limited to the bound levels of those potential surfaces which correlate with the excited monomer state involved in the REMPI process.…”

Section: Introductionmentioning

confidence: 99%

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Multiphoton spectroscopy of NO–Rg (Rg = rare gas) van der Waals systems

Kim¹,

Meyer²

2001

Int. Rev. Phys. Chem.

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The spectroscopic characterization of the electronic ground and excited state interactions of NO with diOE erent rare gases is reviewed. In its electronic ground state, the NO molecule continues to serve as one of the most important benchmark systems for investigating van der Waals interactions involving open shell molecules. Combining high resolution infrared excitation with resonance enhanced multiphoton ionization (REMPI) detection, bound intermolecular bend± stretch levels have been detected for the complexes NO± Ar and NO± Ne for the ® rst time.In parallel with these new experimental advances, new high-level ab-initio potential energy surfaces have been calculated very recently for several NO± Rg (Rgˆrare gas) systems. Predictions for the bound states based on these potentials are in excellent agreement with the high resolution infrared spectra for NO± Ar and NO± Ne, demonstrating the great accuracy achieved with current ab initio methods. The large number of excited electronic states of NO provides ideal opportunities for studying molecular interactions in diOE erent excited states. The low lying Rydberg states are especially interesting because the Rydberg electron can reside in an orbital whose size is comparable with or larger than the van der Waals radius of the complexed atom. The existing set of experimental data on Rydberg states with nˆ3…lˆ0; 1; 2 † and nˆ4…lˆ0 † are reviewed critically. The excited states have been investigated employing mainly REMPI spectroscopy. The data provide detailed information about the bound levels of the associated intermolecular surfaces. Most of the work has concentrated on the complexes with Ar and Ne. Additional data for the statesÃ A 2 § andC C 2 ¦ are available for complexes with Kr and Xe.

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“…Ne•NO 16,17 and Ar•NO 18 have been the subject of microwave/radiofrequency experiments and more recently, IR/UV double-resonance studies combined with good quality ab initio potential energy surfaces. [19][20][21][22] To our knowledge, the only example of NO complexed to a molecule that has been studied at this resolution is the NO•HF complex, which has been studied by infrared 23 and microwave 24 spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

The Ã←X̃(1+1)REMPI spectrum and high-level ab initio calculations of the complex between NO and N2

Lozeille

Daire

Gamblin

et al. 2000

The Journal of Chemical Physics

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The results of two separate studies of the complex between NO and N 2 are reported. The (1 ϩ1) REMPI spectrum of the Ã ←X transition of the complex between NO and N 2 is presented of improved quality over that reported previously, and the appearance of the spectrum is discussed. The results of high-level ab initio calculations ͓RCCSD͑T͒/aug-cc-pVQZ//QCISD/6-311ϩG͑2d͔͒ on the X 2 ⌸ state are also reported. The indications are that the NO moiety is more freely rotating in the complex than is N 2 , and that a wide angular space is sampled in the zero-point energy level. The appearance of the REMPI spectrum suggests that the Ã 2 ⌺ ϩ state is ͑close to͒ linear, and RCCSD͑T͒//QCISD calculations on the Ã state, using Rydberg-function-augmented basis sets, suggest that the lowest energy linear isomer is the ON•N 2 linear orientation. It is clear, however, that the understanding of this complex, and its spectroscopy, is far from complete, and will be challenging.

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Two-Photon Spectroscopy of the Acetaldehyde−Ar Complex

Cited by 5 publications

References 50 publications

A joint theoretical–experimental investigation of the lower bound states of the NO(X 2Π)–Ar complex

A joint theoretical–experimental investigation of the lower bound states of the NO(X 2Π)–Ar complex

Multiphoton spectroscopy of NO–Rg (Rg = rare gas) van der Waals systems

The Ã←X̃(1+1)REMPI spectrum and high-level ab initio calculations of the complex between NO and N2

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