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(BCO)_n^+(n=1-12)团簇的结构与稳定性 被引量:1
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作者 张静 王艳宾 武海顺 《物理化学学报》 SCIE CAS CSCD 北大核心 2007年第5期733-737,共5页
用密度泛函理论(DFT)的B3LYP方法,在6-31G~*水平上对(BCO)_n^+(n=1-12)团簇的几何结构、电子结构、振动频率等性质进行了理论研究.结果表明,(BCO)_n^+团簇的基态结构均为羰基端配位(μ_1-CO)结构,且含三元环和五元环数目越多或四元环和... 用密度泛函理论(DFT)的B3LYP方法,在6-31G~*水平上对(BCO)_n^+(n=1-12)团簇的几何结构、电子结构、振动频率等性质进行了理论研究.结果表明,(BCO)_n^+团簇的基态结构均为羰基端配位(μ_1-CO)结构,且含三元环和五元环数目越多或四元环和六元环的数目越少,相应的结构越稳定.能量分析得到,n为奇数的(BCO)_n^+团簇比n为偶数的稳定. 展开更多
关键词 (bco)n^+团簇 密度泛函理论 基态结构 稳定性
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Radiative^(9)Be(n,γ0+1+2+3+4+5)^(10)Be reaction rate in the potential cluster model
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作者 S.B.Dubovichenko B.M.Yeleusheva +1 位作者 N.A.Burkova A.S.Tkachenko 《Chinese Physics C》 SCIE CAS CSCD 2023年第8期81-94,共14页
Within the framework of the modified potential cluster model with forbidden states,the total cross-sections of radiative n^(9)Be capture to the ground and five low-lying excited states are calculated at energies from ... Within the framework of the modified potential cluster model with forbidden states,the total cross-sections of radiative n^(9)Be capture to the ground and five low-lying excited states are calculated at energies from 10^(-2)eV up to 5 MeV.The thermal cross-section σ_(th)=8.35mb is in good agreement with experimental data.We considered five resonances at the excitation energies E_(x)from 7.371 MeV up to 10.570 MeV corresponding to the following states with J^(π)(E_(x),MeV):3^(-)(7.371),2^(+)(7.542),3^(+)(9.4),2^(+)(9.56),and 3^(-)(10.570).The partial and total ^(9)Be(n,γ0+1+2+3+4+5)^(10)Be reaction rates are calculated at temperatures from 0.001 to 10 T_(9).Contrary to the available data,we propose that the rise in the reaction rate near factor five at T_(9)>1 is mainly due to the first 3^(-)(E_(R)=0.559 MeV)resonance.We foresee this contrast as arising from different model approaches. 展开更多
关键词 n^(9)Be system total cross-sections thermonuclear capture rate cluster model nuclear astrophysics thermal and astrophysical energies.
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