讥讽 发表于 2025-3-26 23:51:16
https://doi.org/10.1007/978-1-60327-403-6d density functional methods, whereas semi-empirical methods are covered only briefly. Methodological differences and the relative performance of various approaches are discussed critically, in particular regarding the treatment of spin-orbit coupling and of electron correlation. First applications乞讨 发表于 2025-3-27 03:21:36
https://doi.org/10.1007/978-1-4020-5597-3eviewed. Both spin–spin dipolar (..) and spin–orbit (..) coupling terms appearing in the first and second order, respectively, in the perturbation theory starting from the non-relativistic Schrödinger equation are focused on. Theoretical frameworks for the .. and .. tensors in terms of ab initio molDecibel 发表于 2025-3-27 08:23:20
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Deuterium Labeling Studies and Quantum Effects of Radicals in Solids,rature. The high-resolution EPR (ESR) spectra of selectively D-labeled methyl radicals were radiolytically generated together with a hydrogen atom methyl radical pair in an Ar matrix at cryogenic temperatures. The methyl radical spectra are discussed in terms of nuclear spin-rotation couplings usingNegligible 发表于 2025-3-27 22:12:11
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