scholarly journals Molecular Hydration of Carbonic Acid: Ab Initio Quantum Chemical and Density Functional Theory Investigation

2019 ◽  
Vol 123 (26) ◽  
pp. 5504-5516 ◽  
Author(s):  
Anant D. Kulkarni
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Density Functional ◽  
Carbonic Acid ◽  
Functional Theory

Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study

2018 ◽  
Vol 20 (17) ◽  
pp. 11856-11866 ◽  
Author(s):  
Tao Yang ◽  
Diego M. Andrada ◽  
Gernot Frenking
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Density Functional ◽  
Theoretical Study ◽  
Basis Sets ◽  
Functional Theory

Quantum chemical calculations using ab initio methods at the CCSD(T)/def2-TZVPP level and density functional theory using BP86 and M06-2X functionals in conjunction with def2-TZVPP basis sets have been carried out on the title molecules.

scholarly journals Quantum-chemical Ab Initio Calculations on the Donor–Acceptor Complex Pyridine–Borabenzene (C5H5N–BC5H5)

2014 ◽  
Vol 67 (2) ◽  
pp. 266 ◽  
Author(s):  
Mohammed Mbarki ◽  
Marc Oettinghaus ◽  
Gerhard Raabe
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Functional Theory ◽  
Acceptor Complex ◽  
Donor Acceptor ◽  
Dependent Density

The adduct of borabenzene (C5H5B) and pyridine (C5H5N) was studied by means of quantum-chemical ab initio and time-dependent density functional theory calculations at different levels of theory. In the fully optimized structure (MP2/6-311++G**) of the free donor–acceptor complex (C2), the C–B–C angle amounts to 120.6°. The planes of the two aromatic rings enclose a torsion angle of ~40° with a barrier to rotation about the B–N bond of less than 3 kcal mol–1 (1 kcal mol–1 = 4.186 kJ mol–1). The highest computational level applied in this study (complete basis set limit, coupled cluster with single and double excitations (CCSD)) results in an energy associated with the reaction of borabenzene with pyridine of –52.2 kcal mol–1. Natural bond orbital analyses were performed to study the bond between the borabenzene and the pyridine unit of the adduct. The UV-vis spectrum of the adduct was calculated employing time-dependent density functional theory methods and the symmetry-adapted cluster-configuration interaction method. Our calculated electronic excitation spectrum of the pyridine adduct as well as its spectrum of the normal modes qualitatively reproduce the characteristic features of the IR and the UV-vis spectra described by experimentalists and thus allows assignment of the observed absorption bands, which in part agree with those by other authors.

scholarly journals Corrigendum to: Quantum-chemical Ab Initio Calculations on the Donor–Acceptor Complex Pyridine–Borabenzene (C5H5N–BC5H5)

2016 ◽  
Vol 69 (5) ◽  
pp. 583
Author(s):  
M. Mbarki ◽  
M. Oettinghaus ◽  
G. Raabe
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Functional Theory ◽  
Acceptor Complex ◽  
Donor Acceptor ◽  
Dependent Density

The adduct of borabenzene (C5H5B) and pyridine (C5H5N) was studied by means of quantum-chemical ab initio and time-dependent density functional theory calculations at different levels of theory. In the fully optimized structure (MP2/6-311++G**) of the free donor–acceptor complex (C2), the C–B–C angle amounts to 120.6°. The planes of the two aromatic rings enclose a torsion angle of ~40° with a barrier to rotation about the B–N bond of less than 3kcalmol–1 (1kcalmol–1=4.186kJmol–1). The highest computational level applied in this study (complete basis set limit, coupled cluster with single and double excitations (CCSD)) results in an energy associated with the reaction of borabenzene with pyridine of –52.2kcalmol–1. Natural bond orbital analyses were performed to study the bond between the borabenzene and the pyridine unit of the adduct. The UV-vis spectrum of the adduct was calculated employing time-dependent density functional theory methods and the symmetry-adapted cluster-configuration interaction method. Our calculated electronic excitation spectrum of the pyridine adduct as well as its spectrum of the normal modes qualitatively reproduce the characteristic features of the IR and the UV-vis spectra described by experimentalists and thus allows assignment of the observed absorption bands, which in part agree with those by other authors.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

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