JOLT 发表于 2025-3-21 17:01:33

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Chromatic 发表于 2025-3-21 20:14:51

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整体 发表于 2025-3-22 01:33:04

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deviate 发表于 2025-3-22 05:53:04

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ROOF 发表于 2025-3-22 12:28:42

https://doi.org/10.1007/978-3-658-14830-0electronic structure calculations; potential energy surfaces; vibrational perturbation theory; resonanc

诙谐 发表于 2025-3-22 15:55:31

Theoretical methods,An accurate description of the electronic structure of a molecule needs to take into account the correlation energy, which is defined as the difference between the exact energy and the Hartree-Fock (HF) energy. The choice of the method applied to calculate the correlation energy depends on the nature of the correlation.

anatomical 发表于 2025-3-22 17:59:08

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胰岛素 发表于 2025-3-22 22:22:08

Results for C4 in its ,ground state,The internal coordinates of the .. symmetric molecule C. are specified in Figure 4. .. denote the two equivalent outer CC bonds while the inner CC bond is referred to as ...

愚蠢人 发表于 2025-3-23 03:59:11

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troponins 发表于 2025-3-23 08:17:44

Christopher J. SteinStudy in Theoretical Chemistry, Spectroscopy and Astrochemistry.Includes supplementary material:
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查看完整版本: Titlebook: Highly Accurate Spectroscopic Parameters from Ab Initio Calculations; The Interstellar Mol Christopher J. Stein Book 2016 The Editor(s) (if