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Titlebook: Highly Accurate Spectroscopic Parameters from Ab Initio Calculations; The Interstellar Mol Christopher J. Stein Book 2016 The Editor(s) (if

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书目名称Highly Accurate Spectroscopic Parameters from Ab Initio Calculations
副标题The Interstellar Mol
编辑Christopher J. Stein
视频videohttp://file.papertrans.cn/428/427031/427031.mp4
概述Study in Theoretical Chemistry, Spectroscopy and Astrochemistry.Includes supplementary material:
丛书名称BestMasters
图书封面Titlebook: Highly Accurate Spectroscopic Parameters from Ab Initio Calculations; The Interstellar Mol Christopher J. Stein Book 2016 The Editor(s) (if
描述.In this thesis accurate predictions for the spectroscopic parameters of l-C3H+ and C4 are made from state-of-the-art electronic structure calculations. Both molecules are of interest to interstellar cloud chemistry and only scarce experimental information about their rovibrational properties is available. Christopher J. Stein recapitulates the basics of the computational methods applied and gives an in-depth description of the computer program developed for the rovibrational calculations..
出版日期Book 2016
关键词electronic structure calculations; potential energy surfaces; vibrational perturbation theory; resonanc
版次1
doihttps://doi.org/10.1007/978-3-658-14830-0
isbn_softcover978-3-658-14829-4
isbn_ebook978-3-658-14830-0Series ISSN 2625-3577 Series E-ISSN 2625-3615
issn_series 2625-3577
copyrightThe Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Fachmedien Wies
The information of publication is updating

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https://doi.org/10.1007/978-3-658-14830-0electronic structure calculations; potential energy surfaces; vibrational perturbation theory; resonanc
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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.
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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 ...
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Christopher J. SteinStudy in Theoretical Chemistry, Spectroscopy and Astrochemistry.Includes supplementary material:
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