Quantum Mechanics in Chemistry combines both introductory and modern q uantum chemistry in a single volume. Unlike similar books, which conce ntrate on quantum physics and provide only brief examples of chemical applications, this unique work focuses on the topics a chemist needs t o know. It provides an introduction to the fundamentals of quantum mec hanics as they apply to chemistry, then moves on to the more modern as pects of the field, which are very important in industry and are not e mphasized in any other book. It also includes introductions to molecul ar spectroscopy, chemical...
Quantum Mechanics in Chemistry combines both introductory and modern q uantum chemistry in a single volume. Unlike similar books, which conce ntrate o...
The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied...
The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other mole...
The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other molecular properties has undergone rapid growth in recent years. It is now fairly routine for chemists to make use of energy gradient information in locating and identifying stable geometries and transition states. The use of second analytical derivative (Hessian or curvature) expressions is not yet routine, and third and higher energy derivatives as well as property (e.g., dipole moment, polarizability) derivatives are just beginning to be applied...
The development and computational implementation of analytical expres sions for the low-order derivatives of electronic energy surfaces and other mole...