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题名: Electronically excited-state properties and predissociation mechanisms of phosphorus monofluoride: A theoretical study including spin-orbit coupling
作者: Yu, Le1, 2;  Bian, Wensheng1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-07-07
DOI: 10.1063/1.4731635
卷: 137, 期:1
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The 51 Omega states generated from the 22 Lambda - S states of phosphors monofluoride have been investigated using the valence internally contracted multireference configuration interaction method with the Davidson correction and the entirely uncontracted aug-cc-pV5Z basis set. The spin-orbit coupling is computed using the state interaction approach with the Breit-Pauli Hamiltonian. Based on the calculated potential energy curves, the spectroscopic constants of the bound and quasibound Lambda - S and Omega states are obtained, and very good agreement with experiment is achieved. Several quasibound states caused by avoided crossings are found. Various curve crossings and avoided crossings are revealed, and with the help of our computed spin-orbit coupling matrix elements, the predissociation mechanisms of the a(1)Delta, b(1)Sigma(+), e(3)Pi, g(1)Pi, and (3)(3)Pi states are analyzed. The intricate couplings among different electronic states are investigated. We propose that the avoided crossing between the A(3)Pi(0+) and b(1)Sigma(+)(0+) states may be responsible for the fact that the A(3)Pi nu' >= 12 vibrational levels can not be observed in experiment. The transition properties of the A(3)Pi - X-3 Sigma(-) transition are studied, and our computed Franck-Condon factors and radiative lifetimes match the experimental results very well. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4731635]
关键词[WOS]: CONFIGURATION-INTERACTION CALCULATIONS ;  QUENCHING RATE CONSTANTS ;  CORRELATED MOLECULAR CALCULATIONS ;  RELAXATION RATE CONSTANTS ;  GAUSSIAN-BASIS SETS ;  RADIATIVE LIFETIMES ;  WAVE-FUNCTIONS ;  SPECTROSCOPIC CONSTANTS ;  FINE-STRUCTURE ;  AB-INITIO
语种: 英语
WOS记录号: WOS:000306142600026
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138025
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
Yu, Le,Bian, Wensheng. Electronically excited-state properties and predissociation mechanisms of phosphorus monofluoride: A theoretical study including spin-orbit coupling[J]. JOURNAL OF CHEMICAL PHYSICS,2012,137(1).
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