Rotational spectrum and structure of KCN

Törring, T.; Bekooy, J.P.; Meerts, W. Leo; Hoeft, J.; Tiemann, E.; Dymanus, A.

doi:10.1063/1.440016

Cited by 94 publications

(43 citation statements)

References 17 publications

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“…Besides, molecular beam spectroscopy could not detect the T-shaped structure of LiCN. On the other hand, gas phase rotational spectroscopy (37,38) determined unambiguously the T-shaped structures of NaCN and KCN.…”

Section: Resultsmentioning

confidence: 99%

A comparative study of the energetics, structures, and mechanisms of the HCN ↔ HNC and LiCN ↔ LiNC isomerizations

Rao¹,

Vijay²,

Chandra³

1996

Can. J. Chem.

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The potential energy surfaces of the HCN H HNC and LiCN w LiNC isomerization processes were determined by ab initio theory using fully optimized triple-zeta double polarization types of basis sets. Both the MP2 corrections and the QCISD level of calculations were performed to correct for the electron correlation. Results show that electron correlation has a considerable influence on the energetics and structures. Analysis of the intramolecular bond rearrangement processes reveals that, in both cases, H (or Li' ) migrates in an almost elliptic path in the plane of the molecule. In HCN H HNC, the migrating hydrogen interacts with the in-plane a , a * orbitals of CN, leading to a decrease in the C-N bond order. In LiCN H LiNC, Li+ does not interact with the corresponding a , a * orbitals of CN.Key words: potential energy surfaces, intra-molecular bond rearrangement, bond orders, elliptic path, migration of Li' .RCsumC : On a dCterminC les surfaces d'Cnergie potentielle des processus d'isomCrisation HCN H HNC et LiCN H LiNC B l'aide de la thCorie ab initio, en faisant appel B des ensembles de base de type double polarisation, triple zeta, totalement optimisCs. Dans le but de corriger la corrClation Clectronique, on a effectuC des corrections MP2 ainsi que des calculs au niveau QCISD. Les rCsultats montrent que la corrtlation Clectronique a une grande influence sur les energies et les structures. L'analyse des processus de rearrangement intramoltculaire des liaisons rCvkle que, dans chacun des cas, H (ou Li+) migre par une voie pratiquement elliptique dans le plan de la moltcule. Dans le rkarrangement HCN H HNC, l'hydrogkne qui migre interagit avec les orbitales a,ap* dans le plan CN conduisant B une diminution de l'ordre de la liaison C-N. Dans LiCN w LiNC, Li+ n'interagit pas avec les orbitales a , a * correspondantes du CN.

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Section: Resultsmentioning

confidence: 99%

A comparative study of the energetics, structures, and mechanisms of the HCN ↔ HNC and LiCN ↔ LiNC isomerizations

Rao¹,

Vijay²,

Chandra³

1996

Can. J. Chem.

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“…[1][2][3][4] Besides, the cyanide group shows curious properties such as a quasi-isotropic charge distribution in such a way that some metal cyanides MCN (M = Na and K) are polytopic systems, where the M + cation orbits the CN − ligand, while other metals show linear cyanide (MCN) or isocyanide (MNC) geometries. [5][6][7] On the other hand, cyanogen (CN) is the simplest molecule including carbon and nitrogen, essential elements in the chemistry of life.…”

Section: Introductionmentioning

confidence: 99%

Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

Largo

Vega-Vega

Barrientos

2015

The Journal of Chemical Physics

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The structure and spectroscopic parameters of the most relevant [C,H,N,Zn] isomers have been studied employing high-level quantum chemical methods. For each isomer, we provide predictions for their molecular structure, thermodynamic stabilities as well as vibrational and rotational spectroscopic parameters which could eventually help in their experimental detection. In addition, we have carried out a detailed study of the bonding situations by means of a topological analysis of the electron density in the framework of the Bader's quantum theory of atoms in molecules.

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“…KCN is a T-shaped asymmetric top species with strong adipole-allowed transitions (Törring et al 1980). Every transition J → J-1 consists of multiple K components, labeled by K a and K c .…”

Section: Resultsmentioning

confidence: 99%

“…The transition frequencies for KCN were directly measured in the laboratory only over the range 2-106 GHz (Törring et al 1980). Predictions of the K a = 0 lines in the 1 mm region should be accurate to within 1 MHz, based on NaCN.…”

Section: Resultsmentioning

confidence: 99%

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Identification of KCN in Irc+10216: Evidence for Selective Cyanide Chemistry

Pulliam

Savage

Agúndez

et al. 2010

ApJ

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A new interstellar molecule, KCN, has been identified toward the circumstellar envelope of the carbon-rich asymptotic giant branch star, IRC+10216-the fifth metal cyanide species to be detected in space. Fourteen rotational transitions of this T-shaped, asymmetric top were searched for in the frequency range of 83-250 GHz using the Arizona Radio Observatory (ARO) 12 m Kitt Peak antenna, the IRAM 30 m telescope, and the ARO Submillimeter Telescope. Distinct lines were measured for 10 of these transitions, including the K a = 1 and 2 asymmetry components of the J = 11 → 10 and J = 10 → 9 transitions, i.e., the K-ladder structure distinct to an asymmetric top. These data are some of the most sensitive astronomical spectra at λ ∼ 1 and 3 mm obtained to date, with 3σ noise levels ∼0.3 mK, made possible by new ALMA technology. The line profiles from the ARO and IRAM telescopes are consistent with a shell-like distribution for KCN with r outer ∼ 15 , but with an inner shell radius that extends into warmer gas. The column density for KCN in IRC+10216 was found to be N tot ≈ 1.0 × 10 12 cm −2 with a rotational temperature of T rot ∼ 53 K. The fractional abundance was calculated to be f(KCN/H 2 ) ∼ 6 × 10 −10 , comparable to that of KCl. The presence of KCN in IRC+10216, along with MgNC, MgCN, NaCN, and AlNC, suggests that cyanide/isocyanide species are the most common metal-containing molecules in carbon-rich circumstellar gas.

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Rotational spectrum and structure of KCN

Cited by 94 publications

References 17 publications

A comparative study of the energetics, structures, and mechanisms of the HCN ↔ HNC and LiCN ↔ LiNC isomerizations

A comparative study of the energetics, structures, and mechanisms of the HCN ↔ HNC and LiCN ↔ LiNC isomerizations

Structure and spectroscopic properties of neutral and cationic tetratomic [C,H,N,Zn] isomers: A theoretical study

Identification of KCN in Irc+10216: Evidence for Selective Cyanide Chemistry

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