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首页> 外文期刊>The Journal of Chemical Physics >Benchmark configuration interaction spectroscopic constants for X-1 Sigma(+)(g) C-2 and X-1 Sigma(+) CN+
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Benchmark configuration interaction spectroscopic constants for X-1 Sigma(+)(g) C-2 and X-1 Sigma(+) CN+

机译：X-1 Sigma（+）（g）C-2和X-1 Sigma（+）CN +的基准配置相互作用光谱常数

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摘要

Explicit full configuration interaction (FCI) computations in a double-zeta plus polarization (DZP) basis, involving as many as 105 million Slater determinants, have been performed to sample the potential energy curves of X (1) Sigma(g)(+) C-2 and X (1) Sigma(+) CN+ for benchmark purposes. Quartic force fields have been determined at the optimized structures, and sets of anharmonic spectroscopic constants [r(e), omega(e), B-e, (D) over bar(e), alpha(e), and omega(e) chi(e)] have been ascertained. Analogous results obtained from high-level but inexact correlation treatments establish a CISDTQ < CCSDT < CISDTQPH approximate to FCI series of increasing accuracy for the notorious X (1) Sigma(g)(+) C-2 and X (1) Sigma(+) CN+ multireference systems. The data also reveal that recent schemes for CI + PT extrapolations to the FCI limit are quite accurate, to within 0.4 mE(h), 0.001 Angstrom, and 4 cm(-1) in the total energy, r(e), and omega(e), respectively. Whether such schemes approximate FCI curves with sufficient smoothness to reproduce the anharmonic data obtained here is elevated as a challenge for future work. (C) 1998 American Institute of Physics. [References: 47]
机译：已经进行了涉及多达1.05亿个Slater行列式的显式全构型相互作用（FCI）计算（双Zeta加极化（DZP）），以采样X（1）Sigma（g）（+）的势能曲线。 C-2和X（1）Sigma（+）CN +用于基准测试。已确定优化结构的四次力场，以及在bar（e），alpha（e）和omega（e）chi上的非谐光谱常数集[r（e），omega（e），Be，（D） （e）]已确定。从高级但不精确的相关处理获得的类似结果建立了CISDTQ

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