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首页> 外文期刊>The Journal of Chemical Physics >Full-configuration-interaction calculation of three body nonadditive contribution to helium interaction potential
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Full-configuration-interaction calculation of three body nonadditive contribution to helium interaction potential

机译：三体非加成作用对氦气相互作用势的全构象相互作用计算

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摘要

The three-body nonadditive interaction energy between helium atoms was calculated at 253 trimerconfigurations using the full-configuration-interaction (FCI) method. The analytic potential fitted tothese energies is the best current representation of the three-body nonadditive interactions betweenhelium atoms. At the equilateral triangle configuration with R= 5.6 bohr, near the minimum of thetotal potential, the nonadditive three-body energy calculated at the FCI level amounts to —88.5 mK,compared to —98.5 mK at the coupled cluster with single, double, and noniterative triple excitations[CCSD(T)] level. The uncertainty of the former result resulting from basis set incompleteness isestimated to be 1.5 mK. The relative uncertainty of our present complete three-body fit, includingthe uncertainties resulting from the fitting procedure, is estimated at 2%, a fivefold improvementover the previous best potential. Overall, the FCI contribution beyond CCSD(T) is rather important,being of the same order of magnitude as the uncertainty of the sum of two-body interactions. Theinclusion of this contribution makes uncertainties of the total trimer interaction energies dominatedby the uncertainties of the two-body component
机译：使用完整构型相互作用（FCI）方法在253个三聚体构型下计算了氦原子之间的三体非加性相互作用能。拟合这些能量的分析势是氦原子之间三体非加性相互作用的最佳电流表示形式。在R = 5.6玻尔的等边三角形构型下，接近总电势的最小值，在FCI水平下计算出的非加性三体能量总计为-88.5 mK，而在具有单，双和非迭代三次激发[CCSD（T）]级。基集不完整所导致的前一结果的不确定性估计为1.5 mK。我们目前完成的三体拟合的相对不确定性（包括拟合过程产生的不确定性）估计为2％，是以前最佳潜力的五倍。总体而言，超越CCSD（T）的FCI贡献非常重要，其数量级与两体相互作用之和的不确定性相同。包含该贡献使得三聚物相互作用能的总不确定性受两体分量不确定性支配

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