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Journal of the Korean Society for Environmental Analysis 2011;14(4):234-239.
Microwave Spectrum, ab initio Calculation, Conformational Stabilities and Assignments of n-butylsilane
n-butylsilane의 마이크로파 스펙트럼 분석 및 ab initio 계산을 통한 Conformer 분석
김지현, 가수현, 오정진
숙명여자대학교
Abstract
Using microwave spectroscopy, many gas molecules have been determined dipole moments, spectroscopic constants, and structure parameters. Through this study, we find out characteristics of gas molecules and these data can be good information about the atmospheric chemical reaction. The spectrum of n-butylsilane, expected to exist in the atmosphere, was analyzed. n-butylsilane has five conformers aa, ag, ga, gg, gg'. All conformers are prolate asymmetric rotors; the kappa value is between -0.96 and -0.99. To assign rotational spectra, the tentative rotational constants were calculated using Gaussian 03. For aa conformer strong a-type transition with J from 3 to 7 were found and assigned. For ag conformer, a-type transitions and some of c-type transitions were found. For ga conformer, a-type transition and some of b-type transitions constants were found. However, the spectra of the gg, gg' conformer were not found. The three rotational, centrifugal distortion constants were determined and the fit was done using Watson's S reduced Hamiltonian.
Key Words: Microwave, Spectroscopy, Atmospheric molecule, Molecular rotation, n-butylsilane.
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