Rotational spectrum of chloroform, "grass-roots among the forest of trees": The v(2)=1, v(3)=2, v(5)=1, and v(6)=3 vibrational states of (CHCl3)-Cl-35

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F21%3A43934140" target="_blank" >RIV/60461373:22340/21:43934140 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.jqsrt.2021.107937" target="_blank" >https://doi.org/10.1016/j.jqsrt.2021.107937</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jqsrt.2021.107937" target="_blank" >10.1016/j.jqsrt.2021.107937</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Rotational spectrum of chloroform, "grass-roots among the forest of trees": The v(2)=1, v(3)=2, v(5)=1, and v(6)=3 vibrational states of (CHCl3)-Cl-35

Popis výsledku v původním jazyce

We have recently analyzed the broadband millimeter-wave rotational spectrum of chloroform (CHCl3)-Cl-35 in the v(3) = v(6) = 1 (E symmetry) and v(6) = 2 (A(1) + E ) excited vibrational states . In the present work, we have used the same spectrum (recorded in the 150 -330 and 360-660 GHz spectral regions) for a rotational analysis of the v 2 = 1 and v(3) = 2 A(1) states of the same molecule, together with a new analysis of the v(5) = 1 (E) fundamental vibration. For the v(2) = 1 state (A(1), near 677 cm(-1)), the body of assigned data comprises 392 rotational transitions. The corresponding frequencies were fitted within an isolated-level model, with a standard deviation of 36.4 kHz, and the obtained parameters are in good agreement with the previous IR work. For the v(3) = 2 vibrational state (A(1) , near 734 cm(-1)), a total of 351 rotational transitions were assigned. Their fit was improved by inclusion of a second-order Coriolis coupling term with the v(5) = 1 fundamental level, providing standard deviation of 40.2 kHz. At the same time, the description of the v(5) = 1 vibration (E symmetry, 776 cm(-1)), studied previously with high-resolution as an isolated level, was also improved. The quantitative interpretation of the newly assigned 612 MMW data and the significantly extended set of IR assignments necessitated the introduction of the second-order Coriolis interaction with v(3) = 2, but more importantly of an anharmonic interaction with the v(6) = 3 (A(1) + A(2) + E, near 782 cm(-1)) level. For this latter level more than 200 rotational transitions, together with several series of rovibrational transitions, could finally be assigned and included in the fit. (c) 2021 Elsevier Ltd. All rights reserved.

Název v anglickém jazyce

Rotational spectrum of chloroform, "grass-roots among the forest of trees": The v(2)=1, v(3)=2, v(5)=1, and v(6)=3 vibrational states of (CHCl3)-Cl-35

Popis výsledku anglicky

We have recently analyzed the broadband millimeter-wave rotational spectrum of chloroform (CHCl3)-Cl-35 in the v(3) = v(6) = 1 (E symmetry) and v(6) = 2 (A(1) + E ) excited vibrational states . In the present work, we have used the same spectrum (recorded in the 150 -330 and 360-660 GHz spectral regions) for a rotational analysis of the v 2 = 1 and v(3) = 2 A(1) states of the same molecule, together with a new analysis of the v(5) = 1 (E) fundamental vibration. For the v(2) = 1 state (A(1), near 677 cm(-1)), the body of assigned data comprises 392 rotational transitions. The corresponding frequencies were fitted within an isolated-level model, with a standard deviation of 36.4 kHz, and the obtained parameters are in good agreement with the previous IR work. For the v(3) = 2 vibrational state (A(1) , near 734 cm(-1)), a total of 351 rotational transitions were assigned. Their fit was improved by inclusion of a second-order Coriolis coupling term with the v(5) = 1 fundamental level, providing standard deviation of 40.2 kHz. At the same time, the description of the v(5) = 1 vibration (E symmetry, 776 cm(-1)), studied previously with high-resolution as an isolated level, was also improved. The quantitative interpretation of the newly assigned 612 MMW data and the significantly extended set of IR assignments necessitated the introduction of the second-order Coriolis interaction with v(3) = 2, but more importantly of an anharmonic interaction with the v(6) = 3 (A(1) + A(2) + E, near 782 cm(-1)) level. For this latter level more than 200 rotational transitions, together with several series of rovibrational transitions, could finally be assigned and included in the fit. (c) 2021 Elsevier Ltd. All rights reserved.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10300 - Physical sciences

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

JOURNAL OF QUANTITATIVE SPECTROSCOPY &amp; RADIATIVE TRANSFER

ISSN

0022-4073

e-ISSN

1879-1352

Svazek periodika

276

Číslo periodika v rámci svazku

December 2021

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

nestránkováno

Kód UT WoS článku

000709765300006

EID výsledku v databázi Scopus

2-s2.0-85115937289