Quantum chemistry computations of properties of acrylamide dimers

2014 ◽  
Vol 1709 ◽  
Author(s):  
Yi-Siang Wang ◽  
Yi-De Lin ◽  
Sheng D. Chao
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Basis Sets ◽  
Medium Size ◽  
Functional Theory ◽  
Equilibrium Configurations ◽  
Correlation Consistent ◽  
Consistent Basis ◽  
Moller Plesset

ABSTRACTIntermolecular interaction potentials of the acrylamide dimer in 12 equilibrium configurations have been calculated using the second-order Møller-Plesset (MP2) perturbation theory. We have employed Pople’s medium size basis sets [up to 6-311++G(3df,2p)] and Dunning’s correlation consistent basis sets (up to aug-cc-pVTZ). We have also carried out density functional theory (DFT) type calculations and compared the results with those calculated with the MP2 theory.

scholarly journals Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets

2009 ◽  
Vol 113 (30) ◽  
pp. 8607-8614 ◽  
Author(s):  
Sammer M. Tekarli ◽  
Michael L. Drummond ◽  
T. Gavin Williams ◽  
Thomas R. Cundari ◽  
Angela K. Wilson
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Basis Sets ◽  
Functional Theory ◽  
Correlation Consistent ◽  
Consistent Basis

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