Infrared spectra reveal box-like structures for a pentamer and hexamer of mixed carbon dioxide–acetylene clusters

2016 ◽  
Vol 18 (3) ◽  
pp. 1381-1385 ◽  
Author(s):  
Mojtaba Rezaei ◽  
J. Norooz Oliaee ◽  
N. Moazzen-Ahmadi ◽  
A. R. W. McKellar
Keyword(s):  
Carbon Dioxide ◽  
High Resolution ◽  
Infrared Spectrum ◽  
Infrared Spectra

The hexamer (CO2)4–(C2H2)2 is characterized by its high-resolution infrared spectrum.

The infrared matrix isolation spectra of carbon dioxide. I. Deuterium matrices : Identification of bands due to carbon dioxide dimers

1982 ◽  
Vol 35 (10) ◽  
pp. 1961 ◽  
Author(s):  
MJ Irvine ◽  
ADE Pullin
Keyword(s):  
Carbon Dioxide ◽  
High Resolution ◽  
Concentration Dependence ◽  
Infrared Spectra ◽  
Matrix Isolation ◽  
Molar Ratios ◽  
Bending Mode ◽  
The Matrix

The infrared spectra of CO2 isolated in deuterium matrices at c.6K are reported for molar ratios of D2/CO2 between 50 and 3200. The bending mode V2 of CO2 appears as a narrow doublet in the matrix spectra. Bands due to CO2 dimers are identified in the V2 region from their concentration dependence and from mixed isotope spectra (12CO2and 13CO2). No dimer bands were observed in the monomer antisymmetric stretching region. In this respect the spectra of CO2 in D2 matrices resemble those in N2 matrices. The observed dimer spectrum is compared with those predicted on the basis of T-shaped and staggered parallel configurations for the dimer and is interpreted as favouring the latter configuration. The desirability of obtaining matrix spectra at sufficiently high resolution is stressed.

scholarly journals Atlas of high resolution infrared spectra of carbon dioxide

1984 ◽  
Vol 23 (13) ◽  
pp. 2051 ◽  
Author(s):  
Curtis P. Rinsland ◽  
D. Chris Benner ◽  
V. Malathy Devi ◽  
Penelope S. Ferry ◽  
Carolyn H. Sutton ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
High Resolution ◽  
Infrared Spectra

The infrared emission spectra of LiF and HF

1991 ◽  
Vol 69 (11) ◽  
pp. 1659-1671 ◽  
Author(s):  
H. G. Hedderich ◽  
C. I. Frum ◽  
R. Engleman Jr. ◽  
P. F. Bernath
Keyword(s):  
Fourier Transform ◽  
High Resolution ◽  
Infrared Spectrum ◽  
Key Words ◽  
Infrared Spectra ◽  
Ground State ◽  
Emission Spectra ◽  
Infrared Emission ◽  
Vibrational Ground State ◽  
J 13

The high resolution infrared spectrum of LiF has been measured in emission with the McMath Fourier transform interferometer at Kitt Peak. A total of 800 lines with ν = 1 → 0 to ν = 8 → 7 of the main isotopomer, 7LiF, and 250 lines with ν = 1 → 0 to ν = 3 → 2 of the minor isotopomer, 6LiF, were observed. These ro-vibrational transitions and the pure rotational transitions from the literature were fit to a set of Dunham coefficients Yij and a set of mass-reduced Dunham coefficients Uij. The same spectrum shows 13 pure rotational emission transitions of HF in the vibrational ground state with J = 13 → 12 to J = 25 → 24. These transitions were used to determine an improved set of rotational constants for HF. Key words: infrared spectra, LiF, HF.

scholarly journals Preliminary validation of column-averaged volume mixing ratios of carbon dioxide and methane retrieved from GOSAT short-wavelength infrared spectra

2011 ◽  
Vol 4 (6) ◽  
pp. 1061-1076 ◽  
Author(s):  
I. Morino ◽  
O. Uchino ◽  
M. Inoue ◽  
Y. Yoshida ◽  
T. Yokota ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Fourier Transform ◽  
Standard Deviation ◽  
High Resolution ◽  
Infrared Spectra ◽  
Short Wavelength ◽  
Total Carbon ◽  
Infrared Observation ◽  
Mixing Ratios ◽  
Preliminary Validation

Abstract. Column-averaged volume mixing ratios of carbon dioxide and methane retrieved from the Greenhouse gases Observing SATellite (GOSAT) Short-Wavelength InfraRed observation (GOSAT SWIR XCO2 and XCH4) were compared with the reference calibrated data obtained by ground-based high-resolution Fourier Transform Spectrometers (g-b FTSs) participating in the Total Carbon Column Observing Network (TCCON). Preliminary results are as follows: the GOSAT SWIR XCO2 and XCH4 (Version 01.xx) are biased low by 8.85 ± 4.75 ppm (2.3 ± 1.2 %) and 20.4 ± 18.9 ppb (1.2 ± 1.1 %), respectively. The standard deviation of the GOSAT SWIR XCO2 and XCH4 is about 1 % (1 σ) after correcting the negative biases of XCO2 and XCH4 by 8.85 ppm and 20.4 ppb, respectively. The latitudinal distributions of zonal means of the GOSAT SWIR XCO2 and XCH4 show similar features to those of the g-b FTS data except for the negative biases in the GOSAT data.

scholarly journals Exploration of Free Energy Surface and Thermal Effects on Relative Population and Infrared Spectrum of the Be6B11− Fluxional Cluster

Materials ◽  
2020 ◽  
Vol 14 (1) ◽  
pp. 112
Author(s):  
Carlos Emiliano Buelna-Garcia ◽  
José Luis Cabellos ◽  
Jesus Manuel Quiroz-Castillo ◽  
Gerardo Martinez-Guajardo ◽  
Cesar Castillo-Quevedo ◽  
...  
Keyword(s):  
Free Energy ◽  
Infrared Spectrum ◽  
Infrared Spectra ◽  
Thermal Effects ◽  
Global Minimum ◽  
Energy Surface ◽  
Weighted Sums ◽  
Free Energy Surface ◽  
Temperature Dependent ◽  
Relative Population

The starting point to understanding cluster properties is the putative global minimum and all the nearby local energy minima; however, locating them is computationally expensive and difficult. The relative populations and spectroscopic properties that are a function of temperature can be approximately computed by employing statistical thermodynamics. Here, we investigate entropy-driven isomers distribution on Be6B11− clusters and the effect of temperature on their infrared spectroscopy and relative populations. We identify the vibration modes possessed by the cluster that significantly contribute to the zero-point energy. A couple of steps are considered for computing the temperature-dependent relative population: First, using a genetic algorithm coupled to density functional theory, we performed an extensive and systematic exploration of the potential/free energy surface of Be6B11− clusters to locate the putative global minimum and elucidate the low-energy structures. Second, the relative populations’ temperature effects are determined by considering the thermodynamic properties and Boltzmann factors. The temperature-dependent relative populations show that the entropies and temperature are essential for determining the global minimum. We compute the temperature-dependent total infrared spectra employing the Boltzmann factor weighted sums of each isomer’s infrared spectrum and find that at finite temperature, the total infrared spectrum is composed of an admixture of infrared spectra that corresponds to the spectra of the lowest-energy structure and its isomers located at higher energies. The methodology and results describe the thermal effects in the relative population and the infrared spectra.

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