Accurate double many-body expansion potential energy surface for ground-state HS_2 based on ab initio data extrapolated to the complete basis set limit

Song Y.Z.; Varandas A.J.C.

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Accurate double many-body expansion potential energy surface for ground-state HS_2 based on ab initio data extrapolated to the complete basis set limit

机译：基于从头算数据推断到完整基准集极限的基态HS_2的精确双体扩展势能面

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A double many-body expansion potential energy surface is reported for the electronic ground state of HS_2 by fitting accurate multireference configuration interaction energies calculated with aug-cc-pVTdZ and aug-cc-pVQdZ basis sets upon separate extrapolation of the complete-active-space self-consistent field and dynamical correlation components of the total energy to the complete basis set limit. The major topographical features of the potential energy surface are examined in detail, and the model function is used for thermalized calculations of the rate constants for the S + SH → H + S_2 reaction at 298 and 400 K. A value of (1.44 ± 0.06) × 10~(-11) cm~3 s~(-1) is obtained at 298 K, providing perhaps the most reliable estimate of the rate constant known thus far for such a reaction.

机译：通过拟合精确的多参考构型相互作用能，用aug-cc-pVTdZ和aug-cc-pVQdZ基集计算得出的精确的多参考构型相互作用能，报告了HS_2电子基态的双多体膨胀势能面。自洽场和动力相关分量的总能量要达到完整基准集的极限。详细检查了势能面的主要地形特征，并将模型函数用于298和400 K下S + SH→H + S_2反应速率常数的热计算。值（1.44±0.06））×10〜（-11）cm〜3 s〜（-1）在298 K下获得，这也许是迄今为止迄今为止对这种反应速率常数最可靠的估计。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第21期|共10页
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Song Y.Z.; Varandas A.J.C.;
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1. Accurate double many-body expansion potential energy surface for ground-state HS_2 based on ab initio data extrapolated to the complete basis set limit [J] . Song Y.Z., Varandas A.J.C. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第21期

机译：基于从头算数据推断到完整基准集极限的基态HS_2的精确双体扩展势能面
2. Accurate ab initio double many-body expansion potential energy surfacefor ground-state H2S by extrapolation to the complete basis set limit [J] . Y. Z. Song, A. J. C. Varandas The Journal of Chemical Physics . 2009,第13期

机译：通过外推至完整的基准集极限，为基态H2S精确地从头算起双体扩展双势能面
3. Accurate ab initio double many-body expansion potential energy surfacefor ground-state H2S by extrapolation to the complete basis set limit [J] . Y. Z. Song, A. J. C. Varandas The Journal of Chemical Physics . 2009,第13期

机译：通过外推至完整的基准集极限，为基态H2S精确地从头算起双体扩展双势能面
4. Computation of orbiting cross-sections from ab initio potential energy surfaces for recombination of atomic oxygen [C] . Chaithanya Kondur, Sharanya Subramaniam, Tzu-Jung Pan, AIAA SciTech forum and exposition . 2019

机译：从头计算势能表面的轨道截面以进行原子氧复合
5. Ab initio study of cluster molecules relevant to materials science and astrophysics: Development of combined bond-polarization basis sets for the accurate ab initio calculation of dissociation energies. [D] . Martin, Jan M. L. 1991

机译：从头开始研究与材料科学和天体物理学有关的团簇分子：结合键极化基础集的发展，用于精确的从头计算离解能。
6. Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation [O] . Anant Dixit, Julien Claudot, Sébastien Lebègue, -1

机译：通信：一种新颖的实现可计算MP2相关能量而无基集叠加误差和完整的基集外推
7. New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations [O] . Varandas A. J. C., Rodrigues S. P. J. 2006

机译：从多属性拟合到精确的从头算起的能量和旋转振动计算，用于基态HCN的新型双多体膨胀势能面
8. Ab Initio Potential Energy Surface for H + OCS Reactions: Extended Basis Sets andCorrelation Treatment [R] . Price, B. M., Chabalowski, C. F. 1994

机译：用于H + OCs反应的ab Initio势能面：扩展基组和相关处理

Accurate double many-body expansion potential energy surface for ground-state HS_2 based on ab initio data extrapolated to the complete basis set limit

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