Has Chemistry Been at Least Approximately Reduced to Quantum Mechanics?
Has Chemistry Been at Least Approximately Reduced to Quantum Mechanics?
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化学是否至少已大致简化为量子力学？
DOI：
10.1086/psaprocbienmeetp.1994.1.193021
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发表时间：
1994
期刊：
影响因子：
--
通讯作者：
Eric R. Scerri
中科院分区：
文献类型：
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作者：
Eric R. Scerri
本文简要回顾了关于减量的不同观点，并对“近似减量”的工作定义提出了建议。然后考虑量子化学的从头算研究，包括收敛和误差界限的问题。这包括对CH2的经典研究和最近对Si2C分子的研究。我的结论是，化学成分甚至没有减少。
Differing views on reduction are briefly reviewed and a suggestion is made for a working definition of 'approximate reduction'. Ab initio studies in quantum chemistry are then considered, including the issues of convergence and error bounds. This includes an examination of the classic studies on CH2 and the recent work on the Si2C molecule. I conclude that chemistry has not even been approximately reduced.