Rotational energy for spherical tops. I. Vibronic ground state

1974 ◽  
Vol 60 (7) ◽  
pp. 2606-2609 ◽  
Author(s):  
F. Michelot ◽  
J. Moret‐Bailly ◽  
K. Fox
Keyword(s):  
Ground State ◽  
Rotational Energy

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.

The influence of environment upon the spectra of molecules in liquids and crystals

1960 ◽  
Vol 255 (1280) ◽  
pp. 5-21 ◽  
Keyword(s):  
Ground State ◽  
Electronic Excitation ◽  
Energy Levels ◽  
Rotational Energy ◽  
Intermolecular Distance ◽  
Pressure Broadening ◽  
Basic Difference ◽  
Solid States ◽  
Quantum Numbers ◽  
Electronic Ground

The effect on the spectrum of a molecule of the environment in which it is located depends upon the changes which the surroundings produce in the electronic, vibrational, rotational and nuclear energies of the upper and lower states of the molecule. Studies of the influence of environment in the gaseous, liquid or solid states can thus be made by any of the appropriate techniques listed in table 1, and it is clearly desirable in studying any one system to use as many different techniques as possible. A basic difference between the effect of environment on electronic and vibra­tional energy levels arises from the very much greater overlap of electron density with the environment that results from electronic excitation. Hence while for the consideration of changes which arise in the vibrational spectrum it is adequate to consider only the distortion of the curve relating the interaction energy to the intermolecular distance in the electronic ground state, for electronic spectra, how­ever, the changes in the potential curves in both upper and lower states must clearly be taken into account. Collisions between molecules in gases lead to the broadening of rotational energy levels, and much useful information on inter­molecular force fields has resulted from observations on pressure broadening of pure rotational lines in the microwave region. Both self-broadening and broadening by different foreign gases have been studied as well as the dependence of line half­width Δ v 1/2 on the rotational quantum numbers J and K (Townes & Schawlow 1955).

Rotational Energy Transfer within the A1Σu+ State of Na2 Induced by Collisions with (2S1/2) Na

2007 ◽  
Vol 62 (3-4) ◽  
pp. 176-178
Author(s):  
Rami Haj Mohamad ◽  
Khaled Hussein ◽  
Abdel-Monhem Nachabé
Keyword(s):  
Energy Transfer ◽  
Cross Section ◽  
Cross Sections ◽  
Ground State ◽  
Rhodamine 6G ◽  
Rotational Energy ◽  
Spectral Lines ◽  
Rotational Energy Transfer ◽  
Rotational Transitions ◽  
Electronic Ground

The (v’ = 34, J’ = 14) level of the A1Σ+u electronic state of Na2 has been selectively populated by excitation with the 578.1 nm line of a ring dye-laser with rhodamine 6G. Through collisions with (2S1/2) Na atoms, energy is transferred to neighbouring rotational levels in Na2, and the density of these levels is determined by observing the fluorescence to the electronic ground state. From previous measurements of the lifetime of the A1Σ+u state and new measurements of the intensities of collision-induced spectral lines, absolute collision cross-sections for all rotational transitions up to ΔJ = ±6 have been obtained; the total cross-section for all rotational transitions observed is: rotσtotal = 0.41 nm2.

TRANSLATIONAL AND ROTATIONAL ENERGY MEASUREMENTS OF PHOTODESORBED WATER MOLECULES IN THEIR VIBRATIONAL GROUND STATE FROM AMORPHOUS SOLID WATER

2009 ◽  
Vol 699 (2) ◽  
pp. L80-L83 ◽  
Author(s):  
Akihiro Yabushita ◽  
Tetsuya Hama ◽  
Masaaki Yokoyama ◽  
Masahiro Kawasaki ◽  
Stefan Andersson ◽  
...  
Keyword(s):  
Ground State ◽  
Amorphous Solid ◽  
Rotational Energy ◽  
Water Molecules ◽  
Amorphous Solid Water ◽  
Vibrational Ground State ◽  
Solid Water

Theoretical Evidence for the Formation of Rotational Energy Level Clusters in the Vibrational Ground State of PH3.

ChemInform ◽  
2005 ◽  
Vol 36 (19) ◽  
Author(s):  
Sergei N. Yurchenko ◽  
Walter Thiel ◽  
Serguei Patchkovskii ◽  
Per Jensen
Keyword(s):  
Energy Level ◽  
Ground State ◽  
Rotational Energy ◽  
Vibrational Ground State ◽  
Theoretical Evidence
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