scholarly journals Theoretical Investigations of Vibrational – Rotational Energy of some Hydrogen Halide Molecules

2007 ◽  
Vol 4 (3) ◽  
pp. 468-474
Author(s):  
Baghdad Science Journal
Keyword(s):  
Multilevel Model ◽  
Theoretical Study ◽  
Rotational Quantum Number ◽  
Rotational Energy ◽  
Computational Investigation ◽  
Hydrogen Halides ◽  
Energy Characteristics ◽  
Deuterium Chloride ◽  
Theoretical Investigations ◽  
Deuterium Fluoride

A theoretical study by using computer model is presented to study the energy characteristics of the vibrational – rotational levels as a function of the vibrational and rotational quantum number, respectively. The calculations were based on the basis of a multilevel model taking into account the non-equilibrium population of the rotational levels. The computational investigation has been performed to examine the vibrational-rotational characteristics of some hydrogen halides chemical laser molecules. This program takes into account the various molecules of chemical lasers such as, Hydrogen Fluoride (HF), Deuterium Fluoride (DF), Hydrogen Chloride (HCl), and Deuterium Chloride (DCl). The practical difficulties associated with this type of lasers suggested that alternative route might be quite useful. Thus particular attention was paid to the development of computer program to investigate various energy characteristics. Comparison of the calculated results for different molecules shows that the highest values for the HF molecule probably due to their higher constants in comparison with the other molecules.

scholarly journals Determination and Study the Energy Characteristics of Vibrational-Rotational Levels and Spectral Lines of GaF, GaCl, GaBr and GaI for Ground State

2015 ◽  
Vol 50 ◽  
pp. 96-112
Author(s):  
Adil Nameh Ayaash
Keyword(s):  
Quantum Number ◽  
Computer Model ◽  
Ground State ◽  
Theoretical Study ◽  
Rotational Quantum Number ◽  
Spectral Lines ◽  
Vibrational Quantum Number ◽  
Energy Characteristics ◽  
Number Increase ◽  
The Relationship

A theoretical study of four gallium monohalides molecules (GaF, GaCl, GaBr and GaI) of ground state 1∑+ by using computer model is presented to study the energy characteristics of vibrational-rotational levels as a function of the vibrational and rotational quantum number , respectively. The calculations has been performed to examine the vibrational-rotational characteristics of some gallium halides molecules. These calculations appeared that all energies (Gv, Ev,J, and Fv,J) increase with increasing vibrational and rotational quantum number and by increasing the vibrational quantum number, and by increasing the vibrational quantum number, the vibrational constant will decrease. Also theoretical study of spectra of these molecules for ground state 1∑+ has been carried out. The values of spectral lines R(J) and P(J) were calculated and the relationship between the spectral lines and the rotational quantum number was established. The results appeared the spectra line values R(J) increases when the values of rotational quantum number decrease but the spectra line values P(J) decrease when the values of rotational quantum number increase, also the spectra line values P(J) decrease when the values of (m) increase, while the values of R(J) increase at first, then decrease showing Fortrar parabola.

A theoretical study on photophysical properties of triphenylamine-cored molecules with naphthalimide arms and different π-conjugated bridges as organic solar cell materials

2015 ◽  
Vol 17 (3) ◽  
pp. 2094-2103 ◽  
Author(s):  
R. F. Jin ◽  
Y. F. Chang
Keyword(s):  
Charge Transfer ◽  
Solar Cell ◽  
Organic Solar Cell ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Theoretical Investigations

Theoretical investigations show that star-shaped molecules are expected to be promising candidates for charge transfer and donor materials for OSCs.

Theoretical study of the addition of hydrogen halides to olefins: A comparison between (HCl)2and (HF)2additions to ethylene

1987 ◽  
Vol 8 (4) ◽  
pp. 481-488 ◽  
Author(s):  
Carmen Clavero ◽  
Miquel Duran ◽  
Agustí Lledós ◽  
Oscar N. Ventura ◽  
Juan Bertrán
Keyword(s):  
Theoretical Study ◽  
Hydrogen Halides

Theoretical study on the structure of the ground state and photo-induced metastable states of [M(CN)5NO]2− (M = Ru, Fe), and mechanism of the photo-rearrangement among them

2008 ◽  
Vol 223 (4-5/2008) ◽  
Author(s):  
Takeshi Ishikawa ◽  
Kiyoshi Tanaka
Keyword(s):  
Ground State ◽  
Theoretical Study ◽  
Metastable States ◽  
Theoretical Investigations

AbstractIn this note, we reviewed theoretical investigations of the photo-induced metastable states and discussed possible photo-rearrangement paths in [M(CN)

scholarly journals The ratio of the specific heats of air and of carbon dioxide

1921 ◽  
Vol 100 (702) ◽  
pp. 27-49 ◽  
Keyword(s):  
Carbon Dioxide ◽  
Theoretical Study ◽  
Energy Content ◽  
Present Communication ◽  
Satisfactory Solution ◽  
Specific Heats ◽  
University Of Berlin ◽  
Theoretical Investigations ◽  
The University ◽  
Solid Bodies

Although our knowledge of the energy-content of solid bodies has been greatly extended by the theoretical investigations of Planck, Einstein and Debye, and by the experiments of Dewar, Nernst and others, the problem in the cases of gases, and especially of vapours, is still far from a satisfactory solution. With the object of providing accurate data for a theoretical study of the energy-content of molecules in gases, the experiments described in this paper were commenced in 1911 in the laboratory of the Physikalisch-Chemisches Institut of the University of Berlin. I desire to express my thanks to Prof. Nernst for the interest he showed in this work, and for many useful suggestions he made during the period 1911-1913, in which I worked in his laboratory. Since air and carbon dioxide have been the object of some very careful investigations by previous experimenters, it was decided that a re-investigation of the ratio of the specific heats, c p / c v , of these gases would be appropriate at the commencement of the research. Other gases, for which the constants are less accurately known, such as ammonia, sulphur dioxide, nitrous oxide and nitrogen, are at present under investigation by a method similar to that described in the present communication. The present results were published in an abstracted form in 1913.

THEORETICAL STUDY ON INTERNAL ROTATION OF NITROSOUREAS AND TOXICOLOGICAL ANALYSIS

2007 ◽  
Vol 06 (02) ◽  
pp. 245-253 ◽  
Author(s):  
YA SONG CUI ◽  
LI JIAO ZHAO ◽  
YONG DONG LIU ◽  
RU GANG ZHONG
Keyword(s):  
Transition State ◽  
Internal Rotation ◽  
Ground State ◽  
Energy Barrier ◽  
Theoretical Study ◽  
Rotational Energy ◽  
Carcinogenic Potency ◽  
Toxicological Analysis ◽  
Ground State Structures ◽  
The Relationship

A theoretical study has been carried out for internal rotation of nitrosoureas at the B3LYP/6-311G* level of theory. For each nitrosourea compound, two ground state structures have been found and the E isomer is predicted to be more stable than the Z isomer. Two transition state conformations for the isomerization have also been obtained and the calculated results show that the isomerization through TS1 is easier than that through TS2. The relationship between energy barrier and toxicity has also been investigated. It is concluded that the carcinogenic potency increases along with the decrease of rotational energy barrier.

Structure, energy characteristics, and electronic spectra of two isoelectronic radicals, HCN2 and H2C2N: A theoretical study

1979 ◽  
Vol 44 (12) ◽  
pp. 3441-3451 ◽  
Author(s):  
Zdeněk Slanina ◽  
Zbigniew R. Grabowski
Keyword(s):  
Molecular Structure ◽  
Configuration Interaction ◽  
Electronic Spectra ◽  
Theoretical Study ◽  
Thermodynamic Characteristics ◽  
Energy Characteristics ◽  
Method Calculation ◽  
Interaction Treatment

The molecular structure of the title radicals was investigated by means of the CNDO/2 and MINDO/2 methods. Calculations suggest that both radicals might exist in two isomeric forms (cyclic and open). Thermodynamic characteristics of the H2C2N isomerization were calculated. Electronic spectra of both radicals were obtained using limited configuration interaction treatment based on the Del Bene and Jaffe SCF method. Calculation and observation agree satisfactorily for the HCN2 radical. A comment is made on the role of isomerism when electronic spectra are studied theoretically.

scholarly journals Theoretical Study of C2H5 + NCO Reaction: Mechanism and Kinetics

2018 ◽  
Vol 2018 ◽  
pp. 1-8 ◽  
Author(s):  
Nan-Nan Wu ◽  
Shun-li OuYang ◽  
Liang Li
Keyword(s):  
Low Temperatures ◽  
High Pressures ◽  
Theoretical Study ◽  
Single Point ◽  
Structure Information ◽  
Theoretical Investigations ◽  
Mechanism And Kinetics ◽  
Combustion Processes ◽  
Low Pressures ◽  
Kinetics Of

Theoretical investigations are performed on mechanism and kinetics of the reactions of ethyl radical C2H5 with NCO radical. The electronic structure information of the PES is obtained at the B3LYP/6-311++G(d,p) level of theory, and the single-point energies are refined by the CCSD(T)/6-311+G(3df,2p) level of theory. The rate constants for various product channels of the reaction in the temperature range of 200–2000 K are predicted by performing VTST and RRKM calculations. The calculated results show that both the N and O atoms of the NCO radical can attack the C atom of C2H5 via a barrierless addition mechanism to form two energy-rich intermediates IM1 C2H5NCO (89.1 kcal/mol) and IM2 C2H5OCN (64.7 kcal/mol) on the singlet PES. Then they both dissociate to produce bimolecular products P1 C2H4 + HOCN and P2 C2H4 + HNCO. At high temperatures or low pressures, the reaction channel leading to bimolecular product P2 is dominant and the channel leading to P1 is the secondary, while, at low temperatures and high pressures, the collisional stabilization of the intermediate plays an important role and as a result IM2 becomes the primary product. The present results will enrich our understanding of the chemistry of the NCO radical in combustion processes.

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