(CH3)3N···AgI and H3N···AgI studied by broadband rotational spectroscopy and ab initio calculations

Bittner, Dror M.

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https://hdl.handle.net/2142/79072 Copy

Description

Title

(CH3)3N···AgI and H3N···AgI studied by broadband rotational spectroscopy and ab initio calculations

Author(s)

Bittner, Dror M.

Contributor(s)

• Legon, Anthony
• Walker, Nick
• Stephens, Susanna L.
• Zaleski, Daniel P.

Issue Date

25-Jun-15

Keyword(s)

Metal containing

Abstract

The pure rotational spectra of 8 isotopologues of H$_{3}$N$cdot$$cdot$$cdot$AgI and 6 isotopologues of (C{H$_{3}$})$_{3}$N$cdot$$cdot$$cdot$AgI were measured in a chirped pulse Fourier-transform microwave spectrometer. The complexes were synthesized in a molecular beam from a gas sample containing H$_{3}$N or (C{H$_{3}$})$_{3}$N and CF$_{3}$I precursors diluted in argon. Laser ablation was used to introduce silver atoms to the gas phase. The rotational constant textit{B}$_{0}$, centrifugal distortion constants textit{D}$_{J}$ and textit{D}$_{JK}$, and the nuclear quadrupole coupling constant $chi$$_{aa}$(I) have been determined for (C{H$_{3}$})$_{3}$$^{14/15}$N$cdot$$cdot$$cdot$$^{107/109}$AgI, (C{D$_{3}$})$_{3}$N$cdot$$cdot$$cdot$$^{107/109}$AgI, H$_{3}$$^{14/15}$N$cdot$$cdot$$cdot$$^{107/109}$AgI and D$_{3}$N$cdot$$cdot$$cdot$$^{107/109}$AgI by fitting the measured transitions to a symmetric top Hamiltonian. The spectroscopic constants (textit{B}$_{0}$+ textit{C}$_{0}$), $Delta$$_{J}$ and $chi$$_{aa}$(I) have been determined for D$_{2}$HN$cdot$$cdot$$cdot$$^{107/109}$AgI through fits that employed a Hamiltonian appropriate for a very near prolate asymmetric rotor. Partial effective (textit{r}$_{0}$) and substitution (textit{r}$_{s}$) structures have been determined.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/79072

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