Determination of relaxation times of vibrational levels of ground electronic state of doped molecular crystals

1977 ◽  
Vol 27 (4) ◽  
pp. 1305-1309
Author(s):  
Yu. V. Naboikin ◽  
L. A. Ogurtsova ◽  
A. P. Podgornyi ◽  
F. S. Pokrovskaya
Keyword(s):  
Electronic State ◽  
Relaxation Times ◽  
Molecular Crystals ◽  
Ground Electronic State ◽  
Vibrational Levels

Determination of relaxation times of ground electronic state vibrational levels of mixed molecular crystals

1978 ◽  
Vol 17 (4) ◽  
pp. 367-374 ◽  
Author(s):  
Yu.V. Naboikin ◽  
L.A. Ogurtsova ◽  
A.P. Podgornyi ◽  
F.S. Pokrovskaya
Keyword(s):  
Electronic State ◽  
Relaxation Times ◽  
Molecular Crystals ◽  
Ground Electronic State ◽  
Vibrational Levels

Determination of the Ground Electronic State in Transition Metal Halides: ZrF

2011 ◽  
Vol 115 (34) ◽  
pp. 9620-9632 ◽  
Author(s):  
Satchin Soorkia ◽  
Niloufar Shafizadeh ◽  
Jacques Liévin ◽  
Marc-André Gaveau ◽  
Christophe Pothier ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electronic State ◽  
Ground Electronic State ◽  
Metal Halides

scholarly journals Diagonal Born–Oppenheimer corrections to the ground electronic state potential energy surfaces of ozone: improvement of ab initio vibrational band centers for the 16O3, 17O3 and 18O3 isotopologues

2020 ◽  
Vol 22 (42) ◽  
pp. 24257-24269 ◽  
Author(s):  
Attila Tajti ◽  
Péter G. Szalay ◽  
Roman Kochanov ◽  
Vladimir G. Tyuterev
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Electronic State ◽  
Potential Energy Surfaces ◽  
Vibrational Band ◽  
Ground Electronic State ◽  
Vibrational Levels ◽  
State Potential ◽  
Energy Surfaces

The accuracy of variationally calculated vibrational levels of ozone can be greatly improved by adding diagonal Born–Oppenheimer correction to the best available ab initio potential.

Infra-red chemiluminescence I. Infra-red emission from hydrogen chloride formed in the systems atomic hydrogen plus chlorine, atomic hydrogen plus hydrogen chloride, atomic hydrogen plus deuterium chloride, and atomic deuterium plus hydrogen chloride

1960 ◽  
Vol 258 (1295) ◽  
pp. 529-563 ◽  
Keyword(s):  
Electronic State ◽  
Hydrogen Chloride ◽  
Atomic Hydrogen ◽  
Room Temperature ◽  
Ground Electronic State ◽  
Third Body ◽  
Vibrationally Excited ◽  
Red Emission ◽  
Vibrational Levels ◽  
Infra Red

Infra-red emission arising from several room-temperature gas-phase reactions has previously been described by the authors in preliminary communications (Cashion & Polanyi 1958, 1959 a, b, c ). In the present work, details of this new technique are given. Spectra obtained from the systems H + Cl 2 , H + HCl, H + DCl and D + HCl are described. These consist of the resolved spectra of the HCl fundamental transitions (∆ v = 1) in the ground electronic state, the partially resolved first overtones (∆ v = 2) and, in one system, the unresolved second overtones (∆ v = 3). The system H + Cl 2 gives rise to emission from all vibrational levels up to and including v = 6; the system H + HCl from all levels up to and including v = 7. A detailed examination of the spectra obtained from the systems H + HCl, H + DCl and D + HCl leads to the conclusion that these emissions arise from the formation of vibrationally excited HCl or DCl as the product of an association reaction between hydrogen atoms and chlorine atoms (in the presence of some ‘third body’, M ). This result constitutes the first direct evidence for the view that association reactions lead to the formation of highly vibrating molecules (Polanyi 1959). Also consistent with this view is the observation made here that HCl or DCl acting as a third body in association reactions is not excited to levels higher than v = 1. The bulk of the emission observed from the system H + Cl 2 is believed to arise from the exchange reaction H + Cl 2 = HClꜛ v ≼ 6 + Cl (where HClꜛ is vibrationally excited HCl in its ground electronic state). The vibrational distribution of HClꜛ in the system H + Cl 2 , under our experimental conditions, conforms approximately to a Boltzmann distribution for a vibrational temperature of 2700°K. From this observed distribution a calculation of the initial distribution is made, which would indicate that the HClꜛ are formed initially in all accessible vibrational levels, lower levels being favoured over higher. However, this result is based on the arbitrary assumption that vibrational-vibrational exchange between HClꜛ molecules is negligible. The distribution of HClꜛ among rotational levels of v = 1 in the system H + Cl 2 is definitely non-Boltzmann. The excess rotational energy over room temperature equilibrium energy, is shown to come from an even greater excess present in the HClꜛ as originally formed. The absolute intensity of the emission is calculated at ca . 0.005 W. It is estimated that roughly 1 to 10 % of the heat of reaction goes into vibrational excitation.

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