Sinus-Rhythm 发表于 2025-3-26 22:21:14
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Geneviève Brandeis,Claude Jauparts, reaction equilibria and rates depend on energy differences, and spectroscopy plays an important role in identifying and understanding novel molecules. The visualization of calculated phenomena can be very important in interpreting results.提升 发表于 2025-3-27 06:33:00
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http://reply.papertrans.cn/24/2322/232167/232167_36.png缩减了 发表于 2025-3-28 01:36:12
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http://reply.papertrans.cn/24/2322/232167/232167_39.png喃喃而言 发表于 2025-3-28 13:49:02
Semiempirical Calculations,ted (in contrast to the simple and extended Hückel methods) diagonalization of a Fock matrix refines the wavefunction and molecular energy. These calculations are much faster than ab initio ones, mainly because the number of integrals to be dealt with is greatly reduced by ignoring some and approxim