Resonant-convergent second-order nonlinear response functions at the levels of Hartree–Fock and Kohn–Sham density functional theory

2017 ◽  
Vol 147 (14) ◽  
pp. 144109 ◽  
Author(s):  
Tobias Fahleson ◽  
Patrick Norman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nonlinear Response ◽  
Second Order ◽  
Response Functions ◽  
Functional Theory ◽  
Hartree Fock

Protonation Effect on C-N Bond Length of Alkylamines Studied by Molecular Orbital Calculations

2000 ◽  
Vol 55 (9-10) ◽  
pp. 769-771 ◽  
Keyword(s):  
Density Functional Theory ◽  
Bond Length ◽  
Molecular Orbital ◽  
Density Functional ◽  
Second Order ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Functional Theory ◽  
Hartree Fock ◽  
Protonation Effect

Abstract Molecular orbital calculations were performed for the six saturated alkylamines (CH3NH2 , (CH3)2 NH, (CH 3)3 N, CH 3CH2NH2 , (CH3)2 CHNH2 , (CH3)3 CNH2), their protonated cations (CH3NH3 + , (CH3)2NH2 + , (CH3)3NH + , CH3CH2NH3 + , (CH3)2CHNH3 + , (CH3)3CNH3+), and (CH3)4 N + using the Hartree-Fock, second-order M0ller-Plesset, and density functional theory methods with the 6-311+G(d,p) basis set. Protonation lengthens the C-N bonds of the amines by 0.05 -0.08 Å and shortens the C-C bonds of CH3CH2NH2, (CH3)2CHNH2 , and (CH3)3CNH2 by ca. 0.01 Å.

scholarly journals Closed-shell paramagnetic porphyrinoids

2017 ◽  
Vol 53 (71) ◽  
pp. 9866-9869 ◽  
Author(s):  
Rashid R. Valiev ◽  
Heike Fliegl ◽  
Dage Sundholm
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ring Current ◽  
Closed Shell ◽  
Current Strength ◽  
Second Order ◽  
Functional Theory ◽  
Hartree Fock ◽  
Moller Plesset

Magnetizabilities and magnetically induced ring-current strength susceptibilities have been calculated at the Hartree–Fock, density functional theory and second order Møller–Plesset levels for a number of antiaromatic closed-shell carbaporphyrins, carbathiaporphyrins and isophlorins.

Sign in / Sign up

Export Citation Format

Share Document