n-butylsilane의 마이크로파 스펙트럼 분석 및 ab initio 계산을 통한 Conformer 분석
Microwave Spectrum, ab initio Calculation, Conformational Stabilities and Assignments of n-butylsilane
  • 김지현
  • 가수현
  • 오정진
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초록

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.

키워드

MicrowaveSpectroscopyAtmospheric moleculeMolecular rotationn-butylsilane.
제목
n-butylsilane의 마이크로파 스펙트럼 분석 및 ab initio 계산을 통한 Conformer 분석
제목 (타언어)
Microwave Spectrum, ab initio Calculation, Conformational Stabilities and Assignments of n-butylsilane
저자
김지현가수현오정진
발행일
2011-12
저널명
환경분석과 독성보건
14
4
페이지
234 ~ 239