Selected-Nuclei Method for the Computation of Hyperfine Coupling Constants within Second-Order Møller-Plesset

Sigurd Vogler1, Gökcen Savasci1,2, Martin Ludwig1

  • 1Chair of Theoretical Chemistry and Center for Integrated Protein Science Munich (CIPSM), Department of Chemistry , University of Munich (LMU) , Butenandtstrasse 7 , 81377 Munich , Germany.

Related Concept Videos

Spin–Spin Coupling Constant: Overview01:08

Spin–Spin Coupling Constant: Overview

In bromoethane, the three methyl protons are coupled to the two methylene protons that are three bonds away. In accordance with the n+1 rule, the signal from the methyl protons is split into three peaks with 1:2:1 relative intensities. The methylene protons appear as a quartet, with the relative intensities of 1:3:3:1.
Qualitatively, any spin plus-half nucleus polarizes the spins of its electrons to the minus-half state. Consequently, the paired electron in the hydrogen–carbon bond must...
1.5K
Valence Bond Theory02:45

Valence Bond Theory

Overview of Valence Bond Theory
50.3K
Scientific Laws and Theories02:31

Scientific Laws and Theories

Scientific Laws
89.3K
The Atomic Theory of Matter02:59

The Atomic Theory of Matter

The earliest recorded discussion of the basic structure of matter comes from ancient Greek philosophers. Leucippus and Democritus argued that all matter was composed of small, finite particles that they called atomos, meaning “indivisible.” Later, Aristotle and others came to the conclusion that matter consisted of various combinations of the four “elements” — fire, earth, air, and water — and could be infinitely divided. Interestingly, these philosophers...
129.6K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
47.8K
Area Computation by the Alternative Coordinate Method01:24

Area Computation by the Alternative Coordinate Method

The alternative coordinate method, also known as the Shoelace Formula, is a technique for determining the area of a traverse using Cartesian coordinates. This method relies on the sequential arrangement of x and y coordinates for each point of the shape, ensuring accuracy and ease of application.In this approach, each corner's x and y coordinates are listed as fractions, with the x-coordinate as the numerator and the y-coordinate as the denominator. These coordinates are arranged sequentially...
655