Theoretical study of the nuclear degrees of freedom in the isotropic and anisotropic hyperfine coupling constants of the C2H5radical: a Feynman path integral–density functional approach-Reference-Cited by-同舟云学术

Theoretical study of the nuclear degrees of freedom in the isotropic and anisotropic hyperfine coupling constants of the C2H5radical: a Feynman path integral–density functional approach

Published:2005-01-10 Issue:1 Volume:103 Page:105-127
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Schulte Joachim,Böhm * Michael C.,Ramírez * Rafael,López-Ciudad Telesforo

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

http://www.tandfonline.com/doi/pdf/10.1080/00268970412331303369

Reference78 articles.

1. The structure of the ethyl radical

2. Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation

3. Calculation of the frequencies and intensities in the infrared spectrum of the ethyl radical

4. Molecular orbital predictions of the vibrational frequencies of some molecular ions

5. The ethyl radical: Photoionization and theoretical studies

Cited by 4 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Accurate Prediction of Hyperfine Coupling Constants in Muoniated and Hydrogenated Ethyl Radicals: Ab Initio Path Integral Simulation Study with Density Functional Theory Method;Journal of Chemical Theory and Computation;2014-04-23

2. On the influence of vibrational modes and intramolecular isomerization processes on the NMR parameters of bullvalene: A Feynman path integral – ab initio investigation;Chemical Physics;2007-12

3. Path integral molecular dynamics calculations of the H6+ and D6+ clusters on an ab initio potential energy surface;Chemical Physics Letters;2007-11

4. Finite-temperature properties of the muonium substituted ethyl radical CH2MuCH2: nuclear degrees of freedom and hyperfine splitting constants;Molecular Physics;2005-09-10