Theoretical evidence for the formation of rotational energy level clusters in the vibrational ground state of PH3

2005 ◽  
Vol 7 (4) ◽  
pp. 573 ◽  
Author(s):  
Sergei N. Yurchenko ◽  
Walter Thiel ◽  
Serguei Patchkovskii ◽  
Per Jensen
Keyword(s):  
Energy Level ◽  
Ground State ◽  
Rotational Energy ◽  
Vibrational Ground State ◽  
Theoretical Evidence

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

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

A unique model for the interpretation of OH vibrational ground-state spectra

1977 ◽  
Vol 67 (1-3) ◽  
pp. 93-116 ◽  
Author(s):  
J.L. Destombers ◽  
C. Marliere ◽  
F. Rohart
Keyword(s):  
Ground State ◽  
Vibrational Ground State ◽  
Unique Model

STRUCTURAL, ELECTRONIC AND QSAR PROPERTIES OF THE CYFLUTHRIN MOLECULE: A THEORETICAL AM1 AND PM3 TREATMENT

2006 ◽  
Vol 17 (10) ◽  
pp. 1391-1402 ◽  
Author(s):  
EMİNE DENİZ ÇALIŞIR ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Energy Level ◽  
Gas Phase ◽  
Ground State ◽  
Heat Of Formation ◽  
Tobacco Budworm ◽  
Vibrational Modes ◽  
Lumo Energy ◽  
Deciduous Fruit ◽  
Semi Empirical ◽  
Homo Energy Level

Cyfluthrin is a synthetic cyano-containing pyrethroid insecticide that has both contact and stomach poison action. It is a nonsystemic chemical used to control cutworms, ants, silverfish, cockroaches, mosquitoes, tobacco budworm and many others. Its primary agricultural uses have been for control of chewing and sucking insects on crops such as cotton, turf, ornamentals, hops, cereal, corn, deciduous fruit, peanuts, potatoes, and other vegetables. Cyfluthrin is also used in public health situations and for structural pest control. The structural, vibrational, electronic and QSAR properties of the cyfluthrin molecule in gas phase have been investigated theoretically by performing molecular mechanics method by using MM+ force field, and semi-empirical molecular orbital AM1 and PM3 calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. According to PM3 calculation, heat of formation of cyfluthrin molecule is about -48.58 kcal/mol (exothermic), which shows that this molecule thermodynamically be stable. The HOMO energy level for this molecule is found to be -9.701 eV and the LUMO energy level is -0.660 eV giving rise to a gap of 9.041 eV, which also indicates that cyfluthrin is thermodynamically stable.

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
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