✦ LIBER ✦

A perturbation approach to the evaluation of vibrational effects on the hyperfine coupling constant of the NH3+ radical

✍ Scribed by U. Segre; P. Nordio

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 413 KB
Volume: 12
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)85085-6

No coin nor oath required. For personal study only.

✦ Synopsis

The conventional perturbation theory is employed to &lculate.the vibrational contribution to the hyperfme coupling constant of the NH: radical ion.

The perturbing hamiltonian is constructed by expanding the electronic hamiltonian in poweis of the outaf_pIane vibration normal coordinate. SCF MO wavefunctions for the planar equilibrium configuration are taken as zeroth order functions. Comparison with experimental data is made and comments on the results and the method are presented.

📜 SIMILAR VOLUMES

On the calculations of the anisotropic h

On the calculations of the anisotropic hyperfine coupling constants of CH3 and NH2 free radicals

✍ G.M Zhidomirov; N.D Chuvylkin; O.I Brotikovsky 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 390 KB

Interplay of Electronic, Environmental,

Interplay of Electronic, Environmental, and Vibrational Effects in Determining the Hyperfine Coupling Constants of Organic Free Radicals

✍ Roberto Improta; Vincenzo Barone 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 53 KB

Electronic, vibrational and environmenta

Electronic, vibrational and environmental effects on the hyperfine coupling constants of nitroside radicals. H2NO as a case study

✍ Vincenzo Barone 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 417 KB

Temperature-dependent hyperfine coupling

Temperature-dependent hyperfine coupling constants in electron spin resonance. II. A perturbation calculation of the effect of rotation on the spin polarization contribution to hydroxyl proton coupling constants

✍ A.T Bullock 📂 Article 📅 1974 🏛 Elsevier Science ⚖ 276 KB

Non-empirical calculations on the confor

Non-empirical calculations on the conformation and hyperfine structure of the silyl radical influence of vibrational effects

✍ V. Barone; J. Douady; Y. Ellinger; R. Subra; F. Pauzat 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 638 KB

An zbinitio spin-resrricred SCF and perturbative confintion interaction study of the silyi radical is presented-The vi-b\_stionzl dependence of isotropic coupiin~ constsnts is investigtcd using doubIc-zct3 ztd double-zet3 pIus pokuizttion basis se"& The czdcuhtions predict P rxxrIy tetmhedml geometr

On the rotation-vibration energy levels

On the rotation-vibration energy levels of a molecule. Perturbation approach to the semirigid model

✍ J. Konarski 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 659 KB