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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Multireference Configuration Interaction Calculations on Cr_2: Passing the One Billion Limit in MRCI/MRACPF Calculations
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Multireference Configuration Interaction Calculations on Cr_2: Passing the One Billion Limit in MRCI/MRACPF Calculations

机译：Cr_2上的多参考构型相互作用计算：在MRCI / MRACPF计算中超过十亿限值

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摘要

The region around the minimum of the potential-energy curve of Cr_2 has been calculated at the mulatireference configuration interaction (CI) level including almost 1.3 billion configurations in the CI calculation. The computational techniques as implemented on massively parallel computers which enabled this calculation are described. The calculated results are R_e = 1.72 A, D_e = 1.09 eV, and #omega#_e = 338.7 cm~(-1) as compared to experimental values of R_e = 1.679 A, D_e = 1.50 +- 0.05 eV, and #omega#_e = 452.34(#DELTA#G_(1/2))cm~(-1). The error of 0.4 eV in the dissociation energy can be attributed to relativistic effects following other authors (0.2 eV) and the need for higher angular momentum basis functions in the one-particle set (0.2 eV).
机译：Cr_2的势能曲线的最小值附近的区域已在多参考构型相互作用（CI）级别进行了计算，包括CI计算中的近13亿个构型。描述了在大规模并行计算机上实现的实现该计算的计算技术。与R_e = 1.679 A，D_e = 1.50 +-0.05 eV和＃omega＃的实验值相比，计算结果为R_e = 1.72 A，D_e = 1.09 eV和＃omega＃_e = 338.7 cm〜（-1）。 _e = 452.34（＃DELTA＃G_（1/2））cm〜（-1）。离解能的0.4 eV误差可归因于其他作者的相对论效应（0.2 eV）以及对单粒子集中更高的角动量基函数的需要（0.2 eV）。

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