间苯炔结构的固定节点扩散蒙特卡罗研究
Fixed-node diffusion Monte Carlo study of the structures of m-benzyne
摘要：
在耦合团簇理论的CCSD（T）和CCSD水平上，采用扩散蒙特卡罗（DMC）方法对单环和双环间苯炔的平衡结构进行了计算.我们采用了多组态自洽场试验波函数，它是从一个精心挑选的8电子在8轨道完整的活性空间[CAS（8，8）]，CSF系数，在Jastrow因子的存在下重新优化。DMC计算表明，单环结构的能量比双环结构低1.9（2）千卡/摩尔，与最佳耦合簇的结果非常一致。
英文摘要：
Diffusion Monte Carlo (DMC) calculations are performed on the monocyclic and bicyclic forms of m-benzyne, which are the equilibrium structures at the CCSD(T) and CCSD levels of coupled cluster theory. We employed multi-configuration self-consistent field trial wave functions which are constructed from a carefully selected 8-electrons-in-8-orbitals complete active space [CAS(8,8)], with CSF coefficients that are reoptimized in the presence of a Jastrow factor. The DMC calculations show that the monocyclic structure is lower in energy than the bicyclic structure by 1.9(2) kcal/mole, in excellent agreement with the best coupled cluster results.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
