Calculation of Franck–Condon factors and simulation of photoelectron spectra of the HCCl− anion: Including Duschinsky effects
暂无分享,去创建一个
Shuai Jiang | Wei Huang | Jun Liang | Ya-Juan Feng | Zhen Yang | Zhou Zhang | Yajuan Feng | J. Liang
[1] Qiong Su,et al. Computational comparison of reactions of CS2 with CHX•- (X = F, Cl, and Br): Do F, Cl, and Br substitutions effect differently? , 2015 .
[2] M. McGrath,et al. On the stability and dynamics of (sulfuric acid) (ammonia) and (sulfuric acid) (dimethylamine) clusters: A first-principles molecular dynamics investigation , 2014 .
[3] Z. Cui,et al. A general analytical expression for the three-dimensional Franck–Condon integral and simulation of the photodetachment spectrum of the PO2-anion , 2013 .
[4] Jun Liang,et al. Substituent effects on the compounds CX1X2•− (X1, X2 = H, F, Cl, Br, I) from theoretical investigation , 2013, Structural Chemistry.
[5] Zhongqu Wang,et al. Franck–Condon analysis of the photoelectron spectra of HCCl−: Considering Duschinsky effects , 2012 .
[6] Fang Wang,et al. Optical Stark spectroscopy of the 2(0)(6) Ã1A''-X̃1A' band of chloro-methylene, HCCl. , 2012, The Journal of chemical physics.
[7] M. McGrath,et al. From quantum chemical formation free energies to evaporation rates , 2011 .
[8] Z. Cui,et al. A general analytical expression for the two-dimensional Franck–Condon integral and simulation of the photoelectron spectra of nitrogen dioxide , 2011 .
[9] Vincenzo Barone,et al. General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra , 2010 .
[10] V. Barone,et al. Computational Approach to the Study of the Lineshape of Absorption and Electronic Circular Dichroism Spectra , 2010 .
[11] F. Yu,et al. Interaction between common organic acids and trace nucleation species in the Earth's atmosphere. , 2010, The journal of physical chemistry. A.
[12] Z. Cui,et al. An algebraic formula to calculate the three-dimensional Franck–Condon factors including the Duschinsky effect , 2009 .
[13] S. Kable,et al. The halocarbenes: model systems for understanding the spectroscopy, dynamics and chemistry of carbenes , 2009 .
[14] Vincenzo Barone,et al. Fully Integrated Approach to Compute Vibrationally Resolved Optical Spectra: From Small Molecules to Macrosystems. , 2009, Journal of chemical theory and computation.
[15] C. Ebben,et al. High resolution study of spin-orbit mixing and the singlet-triplet gap in chlorocarbene: stimulated emission pumping spectroscopy of CH(35)Cl and CD(35)Cl. , 2008, The Journal of chemical physics.
[16] C. Mukarakate,et al. High resolution probe of spin-orbit coupling and the singlet-triplet gap in chlorocarbene. , 2008, The Journal of chemical physics.
[17] P. Dagdigian,et al. Formation of the CH fragment in the 193 nm photodissociation of CHCl. , 2008, The Journal of chemical physics.
[18] F. Atash. The deterioration of urban environments in developing countries: Mitigating the air pollution crisis in Tehran, Iran , 2007 .
[19] Z. Cui,et al. The geometry of the chlorine dioxide anion ClO 2 - : Ab initio calculation and Franck–Condon analysis , 2007 .
[20] Z. Cui,et al. Franck-Condon simulation of photoelectron spectroscopy of HOO- : Including Duschinsky effects , 2007 .
[21] P. Dagdigian,et al. Dynamics of the 193 nm photodissociation of dichlorocarbene. , 2006, The Journal of chemical physics.
[22] P. Dagdigian,et al. Photodissociation dynamics of dichlorocarbene at 248 nm. , 2006, Physical chemistry chemical physics : PCCP.
[23] C. Mukarakate,et al. Fluorescence excitation and single vibronic level emission spectroscopy of the A 1A"<--X 1A' system of CHCl. , 2006, The Journal of chemical physics.
[24] Hua-Gen Yu,et al. Hot bands in jet-cooled and ambient temperature spectra of chloromethylene. , 2006, The Journal of chemical physics.
[25] J. Muckerman,et al. Potential energy surfaces and vibrational energy levels of DCCl and HCCl in three low-lying states , 2006 .
[26] A. Császár,et al. Accurate ab initio determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes. , 2005, Physical chemistry chemical physics : PCCP.
[27] Bor-Chen Chang,et al. New electronic spectra of the HCCl and DCCl A-X vibronic bands. , 2004, The Journal of chemical physics.
[28] H. Fan,et al. Fluorescence excitation spectroscopy of the Ã1A″←X̃1A′ system of jet-cooled HCCl in the region 5150–6050 Å , 2004 .
[29] Haiyang Li,et al. Franck-Condon simulation of photoelectron spectroscopy of HOO− and DOO−: including Duschinsky effects , 2003 .
[30] A. V. Sergeev,et al. Semiclassical estimation of Franck–Condon factors and transition rates for vertical and nonvertical transitions , 2003 .
[31] A. J. Merer,et al. Axis-Switching and Coriolis Coupling in the Ã(010)- X∼(000) Transitions of DCCl and HCCl , 2002 .
[32] Bor-Chen Chang,et al. Experimental study of the DCCl X̃1A′ state vibrational structure by dispersed fluorescence spectroscopy , 2002 .
[33] W. C. Lineberger,et al. Naphthyl Radical: Negative Ion Photoelectron Spectroscopy, Franck−Condon Simulation, and Thermochemistry , 2001 .
[34] Chun-Wei Chen,et al. Dispersed fluorescence spectrum of the HC35ClÖX̃ vibronic transition , 2001 .
[35] L. Radom,et al. Singlet-triplet splittings and barriers to Wolff rearrangement for carbonyl carbenes. , 2001, Journal of the American Chemical Society.
[36] G. Bacskay,et al. Spectroscopic constants of the X̃(1A1), ã(3B1), and Ã(1B1) states of CF2, CCl2, and CBr2 and heats of formation of selected halocarbenes: An ab initio quantum chemical study , 2000 .
[37] P. Marshall,et al. An ab Initio Investigation of Halocarbenes , 1999 .
[38] M. Klessinger,et al. Calculation of the Vibronic Fine Structure in Electronic Spectra at Higher Temperatures. 1. Benzene and Pyrazine , 1998 .
[39] M. Mckee. Computational Comparison of S(N)()2 Substitution Reactions of CHX(*-)() and CH(2)()X(-)() with CH(3)()X (X = Cl, Br). Do Open-Shell and Closed-Shell Anions React Differently? , 1997, The Journal of organic chemistry.
[40] Sears,et al. Mid-Infrared Diode Laser Spectroscopy of X ; 1 A ' HC35 Cl , 1997, Journal of molecular spectroscopy.
[41] T. Sears,et al. ROTATIONALLY RESOLVED NEAR-INFRARED SPECTRUM OF THE HCCI A1A' X1A' TRANSITION , 1995 .
[42] T. Sears,et al. Frequency-modulation transient absorption spectrum of the HCCl Ã1A′′(0,0,0)←X̃1A′(0,0,0) transition , 1995 .
[43] Kirk A. Peterson,et al. Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction , 1994 .
[44] W. C. Lineberger,et al. Negative ion photoelectron spectroscopy of halocarbene anions (HCF-, HCCl-, HCBr-, and HCI-); photoelectron angular distributions and neutral triplet excitation energies , 1992 .
[45] G. Scuseria,et al. Halocarbenes CHF, CHCl, and CHBr: geometries, singlet-triplet separations, and vibrational frequencies , 1986 .
[46] S. Saito,et al. Doppler-limited dye laser excitation spectroscopy of HCCl , 1981 .
[47] H. Schaefer,et al. Structure and energetics of simple carbenes methylene, fluoromethylene, chloromethylene, bromomethylene, difluoromethylene, and dichloromethylene , 1977 .
[48] R. Hoffmann,et al. The electronic structure of methylenes , 1968 .
[49] D. E. Milligan,et al. Matrix‐Isolation Study of the Reaction of Carbon Atoms with HCl. The Infrared Spectrum of the Free Radical HCCl , 1967 .
[50] A. J. Merer,et al. ABSORPTION SPECTRA OF HCCl AND DCCl , 1966 .
[51] T. E. Sharp,et al. Franck—Condon Factors for Polyatomic Molecules , 1964 .
[52] A. Császár,et al. Accurate ab initio determination of spectroscopic and thermochemical properties of mono- and dichlorocarbenes (Physical Chemistry Chemical Physics (2005) 7, (2881) DOI: 10.1039/b596790a) , 2008 .
[53] Ian M. Kennedy,et al. The health effects of combustion-generated aerosols , 2007 .
[54] T. Schmidt,et al. Quantum chemical studies of the potential energy surfaces and vibrational frequencies of the??(1A?),(3A?), and(1A?) states of CHCl and CFCl , 2000 .
[55] İ. Özkan. Franck-Condon principle for polyatomic molecules: Axis-switching effects and transformation of normal coordinates , 1990 .
[56] W. C. Lineberger,et al. Photoelectron spectroscopy of the halocarbene anions HCF−, HCCl−, HCBr−, HCI−, CF−2, and CCl−2 , 1988 .