MC-QCISD calculations for proton affinities of molecules and geometries

Youjung Seo; Yangsoo Kim; Yongho Kim

doi:10.1016/S0009-2614(01)00372-4

MC-QCISD calculations for proton affinities of molecules and geometries

Youjung Seo
, Yangsoo Kim
, Yongho Kim

Research output: Contribution to journal › Article › peer-review

29 Citations (Scopus)

Abstract

Multi-coefficient QCISD (MC-QCISD) calculations have been performed to calculate the geometries and energies for neutral and protonated molecules to reproduce the absolute proton affinity scale. The calculated structures at the MC-QCISD//ML level agree very well with experiment and with highly correlated post-Hartree-Fock calculations. The mean absolute deviations from the experimental results of the results at the MC-QCISD//ML and the MC-QCISD//MP2/6-31G(d,p) levels are 4.4 kJ/mol and 4.2 kJ/mol, respectively. We conclude that the MC-QCISD level of theory can provide good accuracy of the proton affinity scale with less cost.

Original language	English
Pages (from-to)	186-193
Number of pages	8
Journal	Chemical Physics Letters
Volume	340
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(01)00372-4
Publication status	Published - 25 May 2001

Bibliographical note

Funding Information:
This research was supported by the Korea Research Foundation (KRF-2000-015-DP0187). Yangsoo Kim acknowledges the financial support from the BK21 program.

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title = "MC-QCISD calculations for proton affinities of molecules and geometries",

abstract = "Multi-coefficient QCISD (MC-QCISD) calculations have been performed to calculate the geometries and energies for neutral and protonated molecules to reproduce the absolute proton affinity scale. The calculated structures at the MC-QCISD//ML level agree very well with experiment and with highly correlated post-Hartree-Fock calculations. The mean absolute deviations from the experimental results of the results at the MC-QCISD//ML and the MC-QCISD//MP2/6-31G(d,p) levels are 4.4 kJ/mol and 4.2 kJ/mol, respectively. We conclude that the MC-QCISD level of theory can provide good accuracy of the proton affinity scale with less cost.",

author = "Youjung Seo and Yangsoo Kim and Yongho Kim",

note = "Funding Information: This research was supported by the Korea Research Foundation (KRF-2000-015-DP0187). Yangsoo Kim acknowledges the financial support from the BK21 program. ",

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doi = "10.1016/S0009-2614(01)00372-4",

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T1 - MC-QCISD calculations for proton affinities of molecules and geometries

AU - Seo, Youjung

AU - Kim, Yangsoo

AU - Kim, Yongho

N1 - Funding Information: This research was supported by the Korea Research Foundation (KRF-2000-015-DP0187). Yangsoo Kim acknowledges the financial support from the BK21 program.

PY - 2001/5/25

Y1 - 2001/5/25

N2 - Multi-coefficient QCISD (MC-QCISD) calculations have been performed to calculate the geometries and energies for neutral and protonated molecules to reproduce the absolute proton affinity scale. The calculated structures at the MC-QCISD//ML level agree very well with experiment and with highly correlated post-Hartree-Fock calculations. The mean absolute deviations from the experimental results of the results at the MC-QCISD//ML and the MC-QCISD//MP2/6-31G(d,p) levels are 4.4 kJ/mol and 4.2 kJ/mol, respectively. We conclude that the MC-QCISD level of theory can provide good accuracy of the proton affinity scale with less cost.

AB - Multi-coefficient QCISD (MC-QCISD) calculations have been performed to calculate the geometries and energies for neutral and protonated molecules to reproduce the absolute proton affinity scale. The calculated structures at the MC-QCISD//ML level agree very well with experiment and with highly correlated post-Hartree-Fock calculations. The mean absolute deviations from the experimental results of the results at the MC-QCISD//ML and the MC-QCISD//MP2/6-31G(d,p) levels are 4.4 kJ/mol and 4.2 kJ/mol, respectively. We conclude that the MC-QCISD level of theory can provide good accuracy of the proton affinity scale with less cost.

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SP - 186

EP - 193

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

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MC-QCISD calculations for proton affinities of molecules and geometries

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