Mathematical aspects of the LCAO MO first order density function (1): Atomic partition, metric structure and practical applications

Abstract:

Partition of the first order density function within LCAO MO theory permits the definition of Mulliken and Minkowski metric spaces. The metric matrices obtained become useful to connect density atomic partition with quantum similarity measures, Mulliken populations, EHT, expectation values of Hermitian operators and the comparison of two density distributions. © 2007 Springer Science+Business Media, LLC.

Año de publicación:

2008

Keywords:

• Minkowski density function partition
• Comparison of two density functions on the same molecule
• Quantum similarity measures
• First order density function
• Mulliken populations
• Atomic basis set

Fuente:

scopus