Constrained Dipole Oscillator Strength Distributions for CF4, CClF3, CCl2F2, CCl3F, CHF3, CH3F, CH3Cl, CH3Br, CH3I, C2F6, and CCl3CF3

被引:2
|
作者
Kumar, Ashok [2 ]
Thakkar, Ajit J. [1 ]
机构
[1] Univ New Brunswick, Dept Chem, Fredericton, NB E3B 5A3, Canada
[2] IFTM Univ, Dept Phys, Moradabad 244102, India
基金
加拿大自然科学与工程研究理事会;
关键词
Oscillator Strength Distributions; Dipole Sum Rules; Polarizabilities; Cauchy Moments; Mean Excitation Energies; van der Waals Coefficients; ABSORPTION CROSS-SECTIONS; VACUUM-ULTRAVIOLET-ABSORPTION; UV PHOTOABSORPTION SPECTRUM; TIME PHOTODISSOCIATION DYNAMICS; PERDEUTERATED ISOTOPOMER CD3BR; RANGE DISPERSION COEFFICIENTS; POTENTIAL-ENERGY SURFACES; FAST-CHARGED-PARTICLES; METHYL-BROMIDE CH3BR; ABSOLUTE PHOTOABSORPTION;
D O I
10.1515/zpch-2016-0759
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
Dipole oscillator strength distributions are constructed for CF4, CClF3, CCl2F2, CCl3F, CHF3, CH3F, CH3Cl, CH3Br, CH3I, C2F6, and CCl3CF3 from experimental and theoretical photoabsorption cross-sections combined with constraints provided by the Kuhn-Reiche-Thomas sum rule, the high-energy behavior of the dipole-oscillator-strength density, and either molar refractivity data or static dipole polarizabilities depending upon the availability of refractivities. The distributions are used to predict dipole sum rules S(k), mean excitation energies I(k), and van der Waals C-6 coefficients. Pseudospectral representations of the DOSDs are reported.
引用
收藏
页码:1473 / 1486
页数:14
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