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Potential Energy Surface from Spectroscopic Data in the Photodissociation of Polyatomic Molecules
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  • Potential Energy Surface from Spectroscopic Data in the Photodissociation of Polyatomic Molecules
  • Potential Energy Surface from Spectroscopic Data in the Photodissociation of Polyatomic Molecules
저자명
김화중,김영식,Kim. Hwa Jung,Kim. Yeong Sik
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2001년|22권 5호|pp.455-462 (8 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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기타
이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The time-dependent tracking inversion method is studied to extract the potential energy surface of the electronic excited state in the photodissociation of triatomic molecules. Based on the relay of the regularized inversion procedure and time-dependent wave packet propagation, the algorithm extracts the underlying potential energy surface piece by piece by tracking the time-dependent data, which can be synthesized from Raman excitation profiles. We have demonstrated the algorithm to extract the potential energy surface of electronic excited state for NO2 molecule where the wave packet split on a saddle-shaped surface. Finally, we describe the merits of the time-dependent tracking inversion method compared with the time-independent inversion method and discussed several extensions of the algorithm.