Laser excitation spectrum of C3 in the region 26000–30700cm−1

Chen, Chiao Wei; Merer, A. J.; Chao, Jun Mei; Hsu, Yuan-Hao

doi:10.1016/j.jms.2010.06.010

Cited by 11 publications

(26 citation statements)

References 48 publications

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“…Another unexpected result is that there is strong interaction between the overtones of the two stretching vibrations ν 1 and ν 3 . The interaction has matrix elements of the type <v a + 2, v b – 2| H | v a, v b >, characteristic of Darling–Dennison resonance .…”

Section: The ã State Of the C3 Radicalmentioning

confidence: 97%

“…A thorough investigation of the vibrational structure of the

\overset{A}{true}

state has been carried out using laser‐induced fluorescence from the products of the photolysis of allene under jet‐cooled conditions. Roughly 60 previously unidentified levels have been documented up to 30 700 cm −1 .…”

Section: The ã State Of the C3 Radicalmentioning

confidence: 99%

“…The pure bending progressions of the

\overset{A}{true}

state could be followed up to v 2 − = 22 for the lower Born–Oppenheimer component and v 2 + = 14 for the upper component. The assignments were assisted by the very accurate predictions of Jungen and Merer, who used a large‐amplitude model of the vibrational motion based on the formalism of Hougen, Bunker, and Johns, together with a careful analysis of the original data of Gausset et al . The principal feature of this model is that it accounts quantitatively for the irregularities in the vibrational progressions that result from interactions between levels of the upper and lower Born–Oppenheimer components.…”

Section: The ã State Of the C3 Radicalmentioning

confidence: 99%

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Bending Vibrational Levels in the Electronic Spectra of Small Radicals

Hsu

2018

J Chinese Chemical Soc

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The role played by bending vibrations in the spectroscopy of small carbon‐containing radicals is illustrated by the patterns and effects shown by C3, CCH, and C3Ar. Because of the large change in the bending frequency between the trueX˜1Σ+g and trueA˜1Πu states of C3, the trueA˜1Πu state provides one of the best known examples of the coupling of electronic and vibrational motion in linear molecules (the Renner–Teller effect). The trueX˜2Σ+ and trueA˜2Π states of CCH provide a classic instance of vibronic coupling between two close‐lying electronic states, which leads very rapidly to a chaotic pattern of mixed‐state vibrational energy levels, which can only be understood by extensive high‐quality ab initio calculations. C3Ar is an approximately T‐shaped molecule with no less than four large‐amplitude vibrations. Its trueA˜ state provides a beautiful example of what happens to the angular momentum of a Π state of C3 when the symmetry is lowered by complex formation.

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Section: The ã State Of the C3 Radicalmentioning

confidence: 97%

“…A thorough investigation of the vibrational structure of the

\overset{A}{true}

Section: The ã State Of the C3 Radicalmentioning

confidence: 99%

“…The pure bending progressions of the

\overset{A}{true}

Section: The ã State Of the C3 Radicalmentioning

confidence: 99%

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Bending Vibrational Levels in the Electronic Spectra of Small Radicals

Hsu

2018

J Chinese Chemical Soc

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“…23 C 3 is also the predominant carbon cluster in equilibrium hot carbon vapor, 19,24 hydrocarbon flames, 2,19 and plasmas generated through energetic processing of carbon containing materials. 19,25,26 The relevance of the C 3 molecule in space 27 as well as in terrestrial sooting flames and combustion processes 2,19 has motivated many experimental [28][29][30] and theoretical 17,18,[31][32][33][34][35][36][37][38][39][40][41] ) electronic manifolds. 23,[38][39][40] It is worth pointing out that, from the theoretical perspective, much effort has been devoted to obtain local (near-equilibrium) ground state potential energy surfaces 42 (PESs) for C 3 aiming to explore its spectroscopy, notably the unusual large amplitude bending motion and related speculations concerning its quasi-linearity (for a comprehensive review, see Refs.…”

Section: Introductionmentioning

confidence: 99%

Accurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions

Rocha

Varandas

2015

The Journal of Chemical Physics

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A fully ab initio-based potential energy surface is first reported for the ground electronic state of the C3 radical using the double many-body expansion (DMBE) method. The DMBE form so obtained mimics the full set of energies calculated at the multireference configuration interaction level of theory with chemical accuracy. To account for the incompleteness of the one- and N-electron bases, the calculated external correlation energies have been scaled prior to the fitting procedure via DMBE-scaled external correlation method. Furthermore, the novel potential energy surface reproduces accurately dissociation energies, diatomic potentials, long-range interactions at all asymptotic channels, and the correct topological behavior at the region of 4 conical intersections with the partner state of the same symmetry near equilateral triangular geometries due to combined Jahn-Teller (E' ⊗ e') plus pseudo-Jahn-Teller [(E'+A1')⊗e'] interactions. Rovibrational calculations have also been performed, unveiling a good match of the vibrational spectrum of C3 for 53 calculated levels. The present DMBE form is, therefore, commended for both spectroscopic and reaction dynamics studies, some also performed in the present work.

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“…Shi et al (2010) have obtained spectroscopic parameters in the isotopologues of CN through ab initio calculations. Moreover, experimental work on bands in the A 1 Π u − X 1 Σ + g system of C 3 has appeared (McCall et al 2003;Tanabashi et al 2005;Zhang et al 2005;Chen et al 2010Chen et al , 2011. Perturbations have been seen in many of these bands.…”

Section: Interstellar Mattermentioning

confidence: 99%

Division Xii/Commission 14/Working Group on Molecular Data

Federman¹,

Bernath²,

Müller³

2011

Proc. IAU

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The current report covers the period from the second half of 2003 to the first half of 2011, bringing the Working Group's efforts up to date, and is divided into three main sections covering rotational, vibrational, and electronic spectroscopy. Rather than being exhaustive, space limitations only allow us to highlight a representative sample of work on molecular spectra. Related research on collisions, reactions on grain surfaces, and astrochemistry appear in the report by another Working Group. These also recount recent conferences and workshops on molecular astrophysics.

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Laser excitation spectrum of C3 in the region 26000–30700cm−1

Cited by 11 publications

References 48 publications

Bending Vibrational Levels in the Electronic Spectra of Small Radicals

Bending Vibrational Levels in the Electronic Spectra of Small Radicals

Accurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions

Division Xii/Commission 14/Working Group on Molecular Data

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