Vibrational spectroscopy and state-specific dissociation dynamics for vinyl chloride cation in the state

被引:7
作者
Lee, Mina [1 ]
Kim, Myung Soo [1 ]
机构
[1] Seoul Natl Univ, Dept Chem, Seoul 151742, South Korea
关键词
D O I
10.1021/jp0718810
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
(C2H3Cl+)-Cl-35 in the ground vibronic state was generated by one-photon mass-analyzed threshold ionization spectrometry, and its photodissociation in the 461-406 nm range was investigated. Ionization energy to the ground state of (C2H3Cl+)-Cl-35 was 10.0062 +/- 0.0006 eV while its (B)over tilde state onset was higher by 2.7456 +/- 0.0003 eV. A vibrational spectrum of the cation in the (B)over tilde state obtained by recording the product ion yield as a function of wavelength was analyzed by referring to the quantum chemical results at the TDDFT/B3LYP/6-311++(df,pd) level. Analysis of product time-of-flight profiles recorded with different laser polarization angles showed that the dissociation pathway for the cation in the (B)over tilde state changed with the vibrational energy, from internal conversion to (X)over tilde and statistical dissociation therein to curve crossing to (C)over tilde and repulsive dissociation therein. (B)over tilde -> (C)over tilde curve crossing seemed to occur along a direction close to the C-Cl bond stretch.
引用
收藏
页码:8409 / 8415
页数:7
相关论文
共 39 条
[1]  
ANDERSON SL, 1992, STATE SELECTED STATE
[2]  
[Anonymous], 1983, MOL IONS SPECTROSCOP
[3]   Statistical Rice-Ramsperger-Kassel-Marcus quasiequilibrium theory calculations in mass spectrometry [J].
Baer, T ;
Mayer, PM .
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 1997, 8 (02) :103-115
[4]   MULTIPHOTON EXCITATION AND MASS-SELECTIVE ION DETECTION FOR NEUTRAL AND ION SPECTROSCOPY [J].
BOESL, U .
JOURNAL OF PHYSICAL CHEMISTRY, 1991, 95 (08) :2949-2962
[5]   High-lying Rydberg states and ionization energy of vinyl chloride studied by two-photon resonant ionization spectroscopy [J].
Chang, JL ;
Shieh, JC ;
Wu, JC ;
Li, RH ;
Chen, YT .
CHEMICAL PHYSICS LETTERS, 2000, 325 (04) :369-374
[6]   STATISTICAL PHASE SPACE THEORY OF POLYATOMIC SYSTEMS - APPLICATION TO CROSS-SECTION AND PRODUCT KINETIC-ENERGY DISTRIBUTION OF REACTION C2H4.++C2H4-]C3H5++CH3. [J].
CHESNAVICH, WJ ;
BOWERS, MT .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (26) :8301-8309
[7]  
CHESNAVICH WJ, 1979, GAS PHASE ION CHEM, V1
[8]   Photodissociation of trapped ions [J].
Dunbar, RC .
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2000, 200 (1-3) :571-589
[9]  
Frisch M., 2016, Gaussian, V16
[10]   Mass analyzed threshold ionization of hydrogen bonded clusters of biological molecules:: the 3-methylindole•C6H6 complex [J].
Georgiev, S ;
Neusser, HJ .
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 2005, 142 (03) :207-213