Analysis of the high-resolution infrared spectrum of cyclopropane

Masiello, Tony; Maki, Arthur G.; Blake, Thomas A.

doi:10.1016/j.jms.2009.02.005

Cited by 5 publications

(5 citation statements)

References 34 publications

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“…Except for the smallest members of these families, most have not been examined by high-resolution spectroscopic methods. Only cyclopropane (C 3 H 6 ) has been extensively studied [7], as it is commercially available and is stable in spite of the ring strain caused by the small 60°CACAC angles.…”

Section: Introductionmentioning

confidence: 99%

High-resolution infrared spectra of bicyclo[1.1.1]pentane

Martin

Perry

Masiello

et al. 2010

Journal of Molecular Spectroscopy

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Section: Introductionmentioning

confidence: 99%

High-resolution infrared spectra of bicyclo[1.1.1]pentane

Martin

Perry

Masiello

et al. 2010

Journal of Molecular Spectroscopy

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“…In our studies of the spectrum of cyclopropane [21] we have been fortunate enough to observe many difference bands and two hot bands. This has given us the opportunity to observe another way that the K-dependent constants can be determined.…”

Section: H 6 Applications Using Only Allowed Transitionsmentioning

confidence: 88%

“…(2) H KJ 0 Â 10 12 3.31 (7) 3.25 (3) H K 0 Â 10 12 À1.32(4) À1.28 ( In the case of BF 3 the m 1 level is not accessible as an allowed transition from the ground state, but is observed as a difference band with either m 3 or 2m 3 as the upper state. Although the m 1 vibrational level is at about 885 cm À1 the difference bands, either m 3 À m 1 or 2m 3 À m 1 , are easy to observe if one has access to a long path absorption cell [17][18][19][20][21].…”

Section: Finding Dark Statesmentioning

confidence: 99%

“…By interchanging 00 and 0 , the diagram could be applied to two E 00 states. Between 150 and 701 cm À1 the spectrum of cyclopropane contains ten difference bands that have been measured [21], nine of them involve at least one dark state. The strongest band is due to This allowed us to predict the position of the forbidden transition m 4 which was then found as a very weak Q-branch near 1127 cm À1 .…”

Section: Finding Dark Statesmentioning

confidence: 99%

“…These are A 0 1 -A 00 2 and A 0 1 -E 0 transitions rather than the more usual A 00 2 -A 0 1 and E 0 -A 0 1 transitions. These and other measurements on cyclopropane will be presented in greater detail in a separate publication [21]. At this point five of the eight dark states have been measured without resorting to the analysis of any perturbations.…”

Section: Finding Dark Statesmentioning

confidence: 99%

See 2 more Smart Citations

On the determination of C0 (or A0), , and some dark states for symmetric-top molecules from infrared spectra without the need for localized perturbations

Maki¹,

Masiello

Blake

et al. 2009

Journal of Molecular Spectroscopy

Self Cite

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Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium‐to‐large molecular systems

Piccardo

Bloino

Barone

2015

Int J of Quantum Chemistry

100

129

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Models going beyond the rigid-rotor and the harmonic oscillator levels are mandatory for providing accurate theoretical predictions for several spectroscopic properties. Different strategies have been devised for this purpose. Among them, the treatment by perturbation theory of the molecular Hamiltonian after its expansion in power series of products of vibrational and rotational operators, also referred to as vibrational perturbation theory (VPT), is particularly appealing for its computational efficiency to treat medium-to-large systems. Moreover, generalized (GVPT) strategies combining the use of perturbative and variational formalisms can be adopted to further improve the accuracy of the results, with the first approach used for weakly coupled terms, and the second one to handle tightly coupled ones. In this context, the GVPT formulation for asymmetric, symmetric, and linear tops is revisited and fully generalized to both minima and first-order saddle points of the molecular potential energy surface. The computational strategies and approximations that can be adopted in dealing with GVPT computations are pointed out, with a particular attention devoted to the treatment of symmetry and degeneracies. A number of tests and applications are discussed, to show the possibilities of the developments, as regards both the variety of treatable systems and eligible methods. © 2015 Wiley Periodicals, Inc.

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Analysis of the high-resolution infrared spectrum of cyclopropane

Cited by 5 publications

References 34 publications

High-resolution infrared spectra of bicyclo[1.1.1]pentane

High-resolution infrared spectra of bicyclo[1.1.1]pentane

On the determination of C0 (or A0), , and some dark states for symmetric-top molecules from infrared spectra without the need for localized perturbations

Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium‐to‐large molecular systems

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