Calculation of two-dimensional vibrational potential energy surfaces utilizing prediagonalized basis sets and Van Vleck perturbation methods

1985 ◽  
Vol 89 (20) ◽  
pp. 4231-4240 ◽  
Author(s):  
M. A. Harthcock ◽  
J. Laane
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Perturbation Methods ◽  
Basis Sets ◽  
Two Dimensional ◽  
Van Vleck ◽  
Energy Surfaces

Theoretical Investigation of the Decarbonylation of Acetaldehyde by Ni+2 Using Density Functional Theory

2013 ◽  
Vol 446-447 ◽  
pp. 168-171
Author(s):  
Hong Fei Liu ◽  
Xin Min Min ◽  
Hai Xia Yang
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Transition Metal Ions ◽  
Basis Sets ◽  
Functional Theory ◽  
Representative System ◽  
Energy Surfaces ◽  
Ground Potential

The decarbonylation of acetaldehyde assisted by Ni+2, which was selected as a representative system of transition metal ions assisted decarbonylation of acetaldehyde, has been investigated using density functional theory (B3LYP) in conjunction with the 6-31+G** basis sets in C,H,O atoms and Lanl2dz basis sets in Ni atom The geometries and energies of the reactants, intermediates, products and transition states relevant to the reaction were located on the triplet ground potential energy surfaces of [Ni, O, C2,H4]+2. Our calculations indicate the decarbonylation of acetaldehyde takes place through four steps, that is, encounter complexation, CC activation, aldehyde H-shift and nonreactive dissociation, it is that CC activation by Ni+2that lead to the decarbonylation of acetaldehyde.

A comparative study of the energetics, structures, and mechanisms of the HCN ↔ HNC and LiCN ↔ LiNC isomerizations

1996 ◽  
Vol 74 (6) ◽  
pp. 1072-1077 ◽  
Author(s):  
V. Sreedhara Rao ◽  
Amrendra Vijay ◽  
A.K. Chandra
Keyword(s):  
Potential Energy ◽  
Electron Correlation ◽  
Potential Energy Surfaces ◽  
Basis Sets ◽  
Ab Initio Theory ◽  
Molecular Bond ◽  
Bond Rearrangement ◽  
Energy Surfaces ◽  
Isomerization Processes ◽  
Rearrangement Processes

The potential energy surfaces of the HCN ↔ HNC and LiCN ↔ LiNC isomerization processes were determined by ab initio theory using fully optimized triple-zeta double polarization types of basis sets. Both the MP2 corrections and the QCISD level of calculations were performed to correct for the electron correlation. Results show that electron correlation has a considerable influence on the energetics and structures. Analysis of the intramolecular bond rearrangement processes reveals that, in both cases, H (or Li+) migrates in an almost elliptic path in the plane of the molecule. In HCN ↔ HNC, the migrating hydrogen interacts with the in-plane π,π* orbitals of CN, leading to a decrease in the C—N bond order. In LiCN ↔ LiNC, Li+ does not interact with the corresponding π,π* orbitals of CN. Key words: potential energy surfaces, intra-molecular bond rearrangement, bond orders, elliptic path, migration of Li+.

Beyond Born-Oppenheimer Based Diabatic Surfaces of 1,3,5-C6H3F3+ to Generate the Photoelectron Spectra Using Time-Dependent Discrete Variable Representation Approach

2021 ◽  
Author(s):  
Soumya Mukherjee ◽  
Satyam Ravi ◽  
Joy Dutta ◽  
Subhankar Sardar ◽  
Satrajit Adhikari
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Photoelectron Spectra ◽  
Time Dependent ◽  
Two Dimensional ◽  
Discrete Variable ◽  
Discrete Variable Representation ◽  
Energy Surfaces ◽  
Variable Representation

In this article, Beyond Born-Oppenheimer (BBO) treatment is implemented to construct diabatic potential energy surfaces (PESs) of 1,3,5-C6H3F3+ over a series [eighteen (18)] of two-dimensional (2D) nuclear planes constituted with...

DFT Study of the Spin-Forbidden Reaction of N2O with CO Catalysed by Y+ Ions

2017 ◽  
Vol 42 (1) ◽  
pp. 1-7
Author(s):  
Yongchun Tong ◽  
Qingyun Wang ◽  
Xinjian Xu ◽  
Yongcheng Wang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Basis Sets ◽  
Intrinsic Reaction Coordinate ◽  
Effective Core Potential ◽  
Triplet Energy ◽  
Core Potential ◽  
Metal Atoms ◽  
Cyclic Reaction ◽  
Energy Surfaces

The mechanism of the cyclic reaction N2O(X1Σ+) + CO(1Σ+) → N2(X1Σg+) + CO2(1Σg+) catalysed by Y+ ions has been investigated on both singlet and triplet potential energy surfaces. The reactions were investigated by means of the relativistic effective core potential together with the Stuttgart basis sets on Y and the UB3LYP/6-311G** level of theory on non-metal atoms. The crossings involved between the singlet and triplet energy surfaces have been investigated by means of the intrinsic reaction coordinate approach used by Yoshizawa et al. Furthermore, both steps of the reaction are exothermic and the overall reaction is exothermic by 361.12 kJ mol−1.

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