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.

scholarly journals J-Dependence of T2-Parameters for Rotational Transitions of SO2 and CH3OH in K-Band

1985 ◽  
Vol 40 (7) ◽  
pp. 683-685 ◽  
Author(s):  
S. C. Mehrotra ◽  
H. Dreizler ◽  
H. Mäder
Keyword(s):  
Fourier Transform ◽  
Quantum Number ◽  
Ground State ◽  
Significant Variation ◽  
Vibrational State ◽  
Rotational Quantum Number ◽  
Fourier Transform Spectrometer ◽  
Ground Vibrational State ◽  
Rotational Transitions ◽  
Upper Level

With the help of a microwave Fourier transform spectrometer in the range from 18 GHz to 26 GHz, the coefficients ß for the linear pressure depedence of collisional dephasing rates 1/T2 have been determined by the transient emission technique for fourteen pure rotational transitions of SO2 with 5 ≦ J' ≦ 66 in the ground vibrational state, twelve transitions with 8 ≦ J' ≦ 62 in the first excited bending vibrational state, and twelve transitions of methanol with 2 ≦ J' ≦ 11, where J' is the rotational quantum number of the upper level of a transition. The T2-parameter ß for the transition J(K-, K+) - 49(4, 46 ) - 48(5, 43) of SO2 in the ground state shows an anomalous behaviour, whereas the values for all other transitions show a J-dependence in accordance with previous results. No significant variation of T2-parameters with J has been found for the rotational transitions of CH3OH.

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.

Stereodynamics of the reaction He+H2+ → HeH+ + H: a theoretical study

Open Physics ◽  
2011 ◽  
Vol 9 (5) ◽  
Author(s):  
Tianyun Chen ◽  
Ningjiu Zhao ◽  
Weiping Zhang ◽  
Xinqiang Wang
Keyword(s):  
Quantum Number ◽  
Cross Sections ◽  
Collision Energy ◽  
Energy Surface ◽  
Theoretical Study ◽  
Chem Phys ◽  
Vibrational Quantum Number ◽  
Title Reaction ◽  
Highly Sensitive ◽  
Trajectory Method

AbstractQuasiclassical trajectory method for the title reaction He +H2+ → HeH+ + H was carried out on the potential energy surface which was revised by Aquilanti et al. [Chem. Phys. Lett. 469, 26 (2009)]. The initial vibrational quantum number of reactant was set as v=1, v=2 and v=3. Stereodynamics information of the reaction was obtained, such as the distributions of product angular momentum P(θ r), P(ϕ r),p(ϕ r, θ r) and the two commonly used polarization-dependent differential cross sections (PDDCSs) (2π/σ)(dσ 00/dω t) and (2π/σ)(dσ 20/dω t), to get the alignment and orientation of product molecules. The results show that the influence of both the collision energy and vibrational quantum number (v) to the reaction are highly sensitive.

THE NEAR ULTRAVIOLET BANDS OF N2+ AND THE DISSOCIATION ENERGIES OF THE N2+ AND N2 MOLECULES

1952 ◽  
Vol 30 (4) ◽  
pp. 302-313 ◽  
Author(s):  
A. E. Douglas
Keyword(s):  
Quantum Number ◽  
Dissociation Energy ◽  
Ground State ◽  
Strong Support ◽  
Dissociation Limit ◽  
Vibrational Quantum Number ◽  
Ultraviolet Emission ◽  
Dissociation Energies ◽  
Near Ultraviolet

The ultraviolet emission bands of N2+ have been photographed using a six meter grating, and a number of new bands of high vibrational quantum number have been found. It has been possible to show that the [Formula: see text] state dissociates at a limit 70,358 cm.−1 above the ground state. It is shown that these results give strong support to the value 9.75 electron volts for the dissociation energy of nitrogen, but the lower value of 7.37 electron volts cannot be eliminated with certainty. The peculiar manner in which the B2Σ state converges to its dissociation limit is interpreted as being caused by an interaction between the [Formula: see text] and the [Formula: see text] states.

A Contribution to the Investigation of T2-Relaxation: Rotational Transitions of OCS and SO2

1984 ◽  
Vol 39 (7) ◽  
pp. 633-636 ◽  
Author(s):  
S. C. Mehrotra ◽  
G. Bestmann ◽  
H. Dreizler ◽  
H. Mäder
Keyword(s):  
Fourier Transform ◽  
Quantum Number ◽  
Pressure Dependence ◽  
Ground State ◽  
Vibrational State ◽  
Room Temperature ◽  
Rotational Quantum Number ◽  
Lower State ◽  
T2 Relaxation ◽  
Microwave Spectrometer

With use of a Fourier transform microwave spectrometer in the range of 4 GHz to 18 GHz, the pressure dependence of collisional coherence dephasing times T2 at room temperature has been determined for (a) the transition J = 0 → J =1 of OCS, 18OCS, and OC34S, (b) nine transitions of SO2 in ground state having 13 ≦ J ≦ 59, and (c) eight transitions of SO2 having 12 ≦ 7 ≦ 55 in the first excited bending vibrational state, where J is the rotational quantum number of the lower state.

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 Emission Spectra for the Isotopic Molecule Lithium Hydride

2014 ◽  
Vol 11 (2) ◽  
pp. 535-539
Author(s):  
Baghdad Science Journal
Keyword(s):  
Spectral Line ◽  
Quantum Number ◽  
Rotational Quantum Number ◽  
Electronic States ◽  
Emission Spectra ◽  
Lithium Hydride ◽  
Spectral Lines ◽  
Isotopic Molecule

A study of the emission spectra of isotopic for electronic states has been carried out. The energies of the vibration levels ( =0,1,..25) and the values of spectral lines R(J) and P(J) versus rotational quantum number (J=0,1..25). It was found that were an increase of the value of R(J) with the increase of the values of J was found while the value of P(J) decreases with decreasing of the values of J . It was found that corresponding to R(J) and P(J) the spectral line R(J) increases when the values of m increased.

Theoretical Study of the Reagent Rotational Excitation Dependence for the Reactions Li + TF (v=0, j=0-5) → LiF + T

2014 ◽  
Vol 1033-1034 ◽  
pp. 505-508
Author(s):  
Xian Fang Yue
Keyword(s):  
Reaction Mechanism ◽  
Quantum Number ◽  
Theoretical Study ◽  
Rotational Quantum Number ◽  
Rotational Alignment ◽  
Rotational Excitation ◽  
Trajectory Calculation ◽  
Quasiclassical Trajectory Calculation ◽  
Rotational Orientation

A quasiclassical trajectory calculation is carried out to investigate the effect of reagent rotational excitation on product rotational polarization in the reactions Li + TF(v=0, j=0-5) → LiF + T. It is found that the reagent rotational excitation slightly effect the product rotational alignment. However, the product rotational orientation becomes stronger and stronger with the increase of the reagent rotational quantum number from j=0 to j=5. The reaction mechanism for the title reactions changes from direct for j=0-1 to indirect for j=2-5.

POLARON IN A QUANTUM DOT UNDER AN ELECTRIC FIELD

2007 ◽  
Vol 21 (24) ◽  
pp. 1635-1642
Author(s):  
MIAN LIU ◽  
WENDONG MA ◽  
ZIJUN LI
Keyword(s):  
Quantum Dot ◽  
Electric Field ◽  
Field Intensity ◽  
Ground State Energy ◽  
Ground State ◽  
Electric Field Intensity ◽  
State Energy ◽  
Theoretical Study ◽  
The Moment ◽  
Transformation Methods

We conducted a theoretical study on the properties of a polaron with electron-LO phonon strong-coupling in a cylindrical quantum dot under an electric field using linear combination operator and unitary transformation methods. The changing relations between the ground state energy of the polaron in the quantum dot and the electric field intensity, restricted intensity, and cylindrical height were derived. The numerical results show that the polar of the quantum dot is enlarged with increasing restricted intensity and decreasing cylindrical height, and with cylindrical height at 0 ~ 5 nm , the polar of the quantum dot is strongest. The ground state energy decreases with increasing electric field intensity, and at the moment of just adding electric field, quantum polarization is strongest.

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