FO+ AND FO AB-INITIO VIBRATIONAL-CONSTANTS

被引：5
|
作者：
JOHNSON, RD
机构：
[1] Chemical Kinetics and Thermodynamics Division, National Institute of Standards and Technology, Gaithersburg
来源：
CHEMICAL PHYSICS LETTERS | 1995年 / 245卷 / 4-5期
关键词：
D O I：
10.1016/0009-2614(95)01027-7
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：
The potential energy surfaces for both FO neutral and cation were calculated at CCSD(T)/cc-pVTZ (sixty basis functions). From these surfaces the vibrational levels were obtained using the Fourier grid Hamiltonian method. The spectroscopic constants obtained are: FO omega(e)=1072 cm(-1) and omega(e)x(e)=12 cm(-1), FO+ omega(e)=1331 cm(-1) and omega(e)x(e)=11 cm(-1). The same calculations on the isoelectronic (to FO+) O-2 molecule yield an omega(e) within 1% of the spectroscopically determined value and within 20% for omega(e)x(e). The Franck-Condon factors were calculated for transitions from the lowest two levels of FO to FO+. The peak intensity for the transition FO+(X(3) Sigma(-))<--FO(X(2) Pi upsilon'=0) occurs at upsilon'=2.
引用
收藏
页码：484 / 487
页数：4
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