Internal rotation potential functions of the acryloyl chloride molecule in the ground (S0) and excited (S1) electronic states

Content Provider	Semantic Scholar
Author	Koroleva, Lidiya A. Tyulin, Vladimir I. Matveev, V. K. Krasnoshchekov, Sergey V. Pentin, Yu. A.
Copyright Year	2007
Abstract	The internal rotation potential function of the acryloyl chloride molecule in the S0 and S1 electronic states was reproduced using systems of torsional vibration levels obtained for its trans and cis isomers by analyzing the vibrational structure of the UV spectrum of the molecule. The kinematic factor F in the S0 ground state was calculated including geometric parameter relaxation as a function of internal rotation angle. The torsional potential parameters in the S0 state obtained in this work were substantially different from those determined from the infrared Fourier-transform spectrum ignoring the resonance perturbation of the level with v = 3. The form of the internal rotation potential function and the higher stability of the trans isomer (the main isomer) were substantiated by high-level quantum-mechanical calculations.
Starting Page	34
Ending Page	37
Page Count	4
File Format	PDF HTM / HTML
DOI	10.1134/s0036024407010098
Volume Number	81
Alternate Webpage(s)	https://istina.msu.ru/download/6208066/1gaOCb:UKy4SVyd_W5zAoAp0VjrUKOfPbs/
Alternate Webpage(s)	https://doi.org/10.1134/s0036024407010098
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article