Analytical second derivatives of the energy in MNDO methods

S Patchkovskii1, W Thiel

  • 1Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland.

Related Concept Videos

One-Degree-of-Freedom System01:24

One-Degree-of-Freedom System

In mechanical engineering, one-degree-of-freedom systems form the basis of a wide range of electrical and mechanical components. Using these models, engineers can predict the behavior of various parts in a larger system, which gives them insight into how different forces interact with each other.
A one-degree-of-freedom system is defined by an independent variable that determines its state and behavior. One example of a one-degree-of-freedom system is a simple harmonic oscillator, such as a...
973
Second Derivatives of Implicit Functions01:29

Second Derivatives of Implicit Functions

Elliptical arches are fundamental in architectural and structural engineering, offering aesthetic appeal and structural efficiency. The shape of an elliptical arch follows a constrained geometric relationship where the height and horizontal position are implicitly related. This means that the height y cannot be explicitly expressed as a function of the horizontal position x, necessitating implicit differentiation for slope and curvature analysis.The equation of an ellipse centered at the origin...
202
Second Derivatives and Laplace Operator01:22

Second Derivatives and Laplace Operator

The first order operators using the del operator include the gradient, divergence and curl. Certain combinations of first order operators on a scalar or vector function yield second order expressions. Second-order expressions play a very important role in mathematics and physics. Some second order expressions include the divergence and curl of a gradient function, the divergence and curl of a curl function, and the gradient of a divergence function.
Consider a scalar function. The curl of its...
2.8K
Second Derivative Test: Problem Solving01:24

Second Derivative Test: Problem Solving

In mathematical analysis, finding a function's highest and lowest points is crucial for understanding its behavior. These points, known as critical points, occur where the first derivative is either zero or undefined. Critical points are potential local maxima and minima locations, which can be classified using the Second Derivative Test. However, not every critical point corresponds to a local maximum or minimum. The second derivative is analyzed to classify these points. The second derivative...
248
Maxwell's Thermodynamic Relations01:23

Maxwell's Thermodynamic Relations

Maxwell's thermodynamic relations are very useful in solving problems in thermodynamics. Each of Maxwell's relations relates a partial differential between quantities that can be hard to measure experimentally to a partial differential between quantities that can be easily measured. These relations are a set of equations derivable from the symmetry of the second derivatives and the thermodynamic potentials.
All thermodynamic potentials are exact differentials. Therefore, their second-order...
5.0K
Energy Diagrams - I01:14

Energy Diagrams - I

The dynamics of a mechanical system can be easily understood by interpreting a potential energy diagram. Since energy is a scalar quantity, the interpretation of the dynamics of the system becomes even simpler.
Take the example of a skater on a parabolic ramp. The potential energy at different points along the ramp will be proportional to the height of the ramp, which varies quadratically with the horizontal position on the ramp. As the skater moves down the ramp from the highest position,...
5.9K