Electronic States of F2CO as Studied by Electron Energy-Loss Spectroscopy and ab Initio Calculations

被引:12
|
作者
Kato, H. [1 ]
Nunes, Y. [2 ]
Duflot, D. [3 ]
Limao-Vieira, P. [1 ,2 ]
Tanaka, H. [1 ]
机构
[1] Sophia Univ, Dept Mat & Life Sci, Chiyoda Ku, Tokyo 1028554, Japan
[2] FCT Univ Nova Lisboa, Dept Fis, CEFITEC, Lab Colisoes Atom & Mol, P-2829516 Caparica, Portugal
[3] Univ Lille 1, CNRS, UMR 8523, Lab Phys Lasers Atomes & Mol PhLAM, F-59655 Villeneuve Dascq, France
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 13期
关键词
SCATTERING CROSS-SECTIONS; COUPLED-CLUSTER THEORY; GAUSSIAN-BASIS SETS; CARBONYL FLUORIDE; CONFIGURATION-INTERACTION; WAVE-FUNCTIONS; SPECTRUM; EXCITATION; MOLECULES; RYDBERG;
D O I
10.1021/jp111063y
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
This paper reports on the first measurements of the electron impact electronic excitation cross-sections for carbonyl fluoride, F2CO, measured at 30 eV, 10 degrees and 100 eV, 5 degrees scattering angle, while sweeping the energy loss over the range 5.0-18.0 eV. The electronic-state spectroscopy has been investigated and the assignments are supported by quantum chemical calculations. The energy bands above 9.0 eV and the vibrational progressions superimposed upon it have been observed for the first time. Vibronic coupling has been shown to play an important role dictating the nature of the observed excited states, especially for the low-lying energy region (6.0-8.0 eV). New experimental evidence for the 6(1)B(2) state proposed to have its maximum at 12.75 eV according to the vibrational excitation reported in this energy region (11.6-14.0 eV). The n = 3 members of the Rydberg series have been assigned converging to the lowest ionization energy limits, 13.02 eV (B-2(2)), 14.09 eV (B-2(1)), 16.10 (B-2(2)), and 19.15 eV ((2)A(1)) reported for the first time and classified according to the magnitude of the quantum defects (delta).
引用
收藏
页码:2708 / 2718
页数:11
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