Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis

	Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis
	Liang, J ; Kong, XL ; Zhang, XY ; Li, HY
刊名	journal of molecular structure-theochem
	2004-03-01
卷号	672 期号:1-3 页码:133-139
关键词	ab initio calculations Franck-Condon analysis spectral simulation anions
产权排序	2;4
英文摘要	a theoretical method to calculate multidimensional franck-condon factors including duschinsky effects is described and used to simulate the photoelectron spectra of hcf- and cf2- radicals. geometry optimization and harmonic vibrational frequency calculations have been performed on the (x) over tilde (1)a' state of hcf and (x) over tilde (2)a" state of hcf-, and (x) over tilde (1)a(1) state of cf2 and (x) over tilde b-2(1) state of cf2-. franck-condon analyses and spectral simulation were carried out on the first photoelectron band of hcf- and cf2- respectively. the theoretical spectra obtained by employing b3lyp/6-311 + g(2d,p) values are in excellent agreement with the observed ones. in addition, the equilibrium geometry parameters, r(cf) = 0.1475 +/- 0.0005 nm, of the (x) over tilde (2)a" state of hcf-, and r(fc) = 0.1425 +/- 0.0005 nm and angle(fcf) = 100.5 +/- 0.5degrees, of the (x) over tilde b-2(i) state of cf2-, are derived by employing an iterative franck-condon analysis procedure in the spectral simulation. (c) 2003 elsevier b.v. all rights reserved.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical
研究领域[WOS]	chemistry
关键词[WOS]	ion photoelectron-spectroscopy ; potential-energy surface ; vibrational structure ; polyatomic-molecules ; vibronic structure ; dynamical symmetry ; electronic-spectra ; emission-spectra ; excited-state ; simulation
收录类别	SCI
原文出处	true
语种	英语
WOS记录号	WOS:000220074300014
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/81199]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Environm Spect, Hefei 230031, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Liang, J,Kong, XL,Zhang, XY,et al. Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis[J]. journal of molecular structure-theochem,2004,672(1-3):133-139.
APA	Liang, J,Kong, XL,Zhang, XY,&Li, HY.(2004).Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis.journal of molecular structure-theochem,672(1-3),133-139.
MLA	Liang, J,et al."Geometries of the Halocarbene anions HCF- and CF2-: ab initio calculation and Franck-Condon analysis".journal of molecular structure-theochem 672.1-3(2004):133-139.