Publication

Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M2+ to give M42+ (M = S, Se)

2000
Journal Articles

Abstract

The dimerization energies of two M2+ to give M42+ (M = S, Se) were calcd. They depend strongly on the size of the basis set and the correlation method used (ranging from 217 to 522 kJ/mol, M = S) and, therefore, a systematic study of basis set and correlation effects was performed [MP2, MP3, MP4(SDQ), CCSD, CCSD(T)]. The introduction of a second set of polarizing d-functions caused a significant redn. of the dimerization energies, but neither of the above limits is reached by the MPn (n = 2, 3, 4) theory, even with the largest basis sets [cc-pVQZ]. However, convergence was achieved by CCSD(T), compd. methods or hybrid HF/DFT calcns. employing flexible basis sets [e.g., CCSD(T)/cc-pV5Z, CBS-Q or B3PW91/6-311+G(3df)] and revealed an av. dimerization energy of 261 (199) kJ/mol for sulfur (selenium), DrH298 (2S2+ -> S42+) is 257 kJ/mol. In the selenium system the dependence on basis set and correlated method was less pronounced. [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/f6945bad-7bc9-4b00-8419-99af641762ee

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2000
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/f6945bad-7bc9-4b00-8419-99af641762ee

About this result

Related concepts (32)

Basis set (chemistry)

In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .

Intraclass correlation

In statistics, the intraclass correlation, or the intraclass correlation coefficient (ICC), is a descriptive statistic that can be used when quantitative measurements are made on units that are organized into groups. It describes how strongly units in the same group resemble each other. While it is viewed as a type of correlation, unlike most other correlation measures, it operates on data structured as groups rather than data structured as paired observations.

Cross-correlation

In signal processing, cross-correlation is a measure of similarity of two series as a function of the displacement of one relative to the other. This is also known as a sliding dot product or sliding inner-product. It is commonly used for searching a long signal for a shorter, known feature. It has applications in pattern recognition, single particle analysis, electron tomography, averaging, cryptanalysis, and neurophysiology. The cross-correlation is similar in nature to the convolution of two functions.

Related publications (2)

Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M2+ to give M42+ (M = S, Se)

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