Full empirical potential curves for the X1Σ+ and A1Π states of CH+ from a direct-potential-fit analysis

被引:27
作者
Cho, Young-Sang [1 ]
Le Roy, Robert J. [1 ]
机构
[1] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada
基金
加拿大自然科学与工程研究理事会;
关键词
BORN-OPPENHEIMER-BREAKDOWN; LASER-INDUCED-FLUORESCENCE; GROUND-STATE; BAND SYSTEM; SHAPE RESONANCES; ENERGY CURVES; SPECTROSCOPIC ANALYSIS; MOLECULAR-CONSTANTS; DIATOMIC-MOLECULES; ELECTRONIC STATES;
D O I
10.1063/1.4939274
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
All available "conventional" absorption/emission spectroscopic data have been combined with photodissociation data and translational spectroscopy data in a global analysis that yields analytic potential energy and Born-Oppenheimer breakdown functions for the X-1 Sigma(+) and A1 Pi states of CH+ and its isotopologues that reproduce all of the data (on average) within their assigned uncertainties. For the ground X-1 Sigma(+) state, this fully quantum mechanical " Direct-Potential-Fit" analysis yielded an improved empirical well depth of D-e = 34 362.8(3) cm-1 and equilibrium bond length of r(e) = 1.128 462 5 (58) angstrom. For the A1. state, the resulting well depth and equilibrium bond length are D-e = 10 303.7(3) cm(-1) and r(e) = 1.235 896 (14) angstrom, while the electronic isotope shift from the hydride to the deuteride is.Te = -5.99(+/- 0.08) cm(-1). (C) 2016 AIP Publishing LLC.
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页数:12
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