Diazasilene (SiNN): a comparative study of electron density distributions derived from Hartree-Fock, second-order Moller-Plesset perturbation theory, and density functional methods

1994 ◽  
Vol 98 (7) ◽  
pp. 1844-1850 ◽  
Author(s):  
Jian Wang ◽  
Leif A. Eriksson ◽  
Russell J. Boyd ◽  
Zheng Shi ◽  
Benny G. Johnson
Keyword(s):  
Perturbation Theory ◽  
Comparative Study ◽  
Electron Density ◽  
Density Functional ◽  
Hartree Fock ◽  
Density Distributions ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Microsolvation of the formic acid dimer — (HCOOH)2(H2O)n clusters with n = 1, . . ., 5

2010 ◽  
Vol 88 (8) ◽  
pp. 736-743 ◽  
Author(s):  
Cara M. Nordstrom ◽  
Alaina J. McGrath ◽  
Ajit J. Thakkar
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Hydrogen Bonds ◽  
Formic Acid ◽  
Density Functional ◽  
Water Molecules ◽  
Spin Component ◽  
Functional Theory ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Density functional theory and spin-component-scaled Møller–Plesset perturbation theory calculations are used to examine the microsolvation of the formic acid dimer. The lowest energy structures with n water molecules consist of a n-water cluster, not necessarily of lowest energy, with two formic acid molecules attached to its surface by hydrogen bonds. The total number of hydrogen bonds does not correlate directly with relative stability.

Sign in / Sign up

Export Citation Format

Share Document