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Literature DB >> 15638643

Anharmonic vibrational properties by a fully automated second-order perturbative approach.

Abstract

This paper describes the implementation of a fully automated code for the building of anharmonic force constants and their use in a second-order perturbative evaluation of vibrorotational parameters. Next, a number of test applications are discussed, which show the strengths and limits of various computational levels. (c) 2005 American Institute of Physics.

Year: 2005 PMID： 15638643 DOI： 10.1063/1.1824881

Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488

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Cited

94 in total

1. Probing quantum and dynamic effects in concerted proton-electron transfer reactions of phenol-base compounds.

Authors: Todd F Markle; Adam L Tenderholt; James M Mayer
Journal: J Phys Chem B Date: 2011-12-23 Impact factor: 2.991

2. Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations.

Authors: Aneta Buczek; Teobald Kupka; Stephan P A Sauer; Małgorzata A Broda
Journal: J Mol Model Date: 2011-10-21 Impact factor: 1.810

3. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

Authors: Cesar T Campos; Francisco E Jorge; Júlia M A Alves
Journal: J Mol Model Date: 2012-04-15 Impact factor: 1.810

4. Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations.

Authors: Piotr Durlak; Zdzisław Latajka
Journal: J Mol Model Date: 2011-01-07 Impact factor: 1.810

5. N-H stretching modes of adenosine monomer in solution studied by ultrafast nonlinear infrared spectroscopy and ab initio calculations.

Authors: Christian Greve; Nicholas K Preketes; Rene Costard; Benjamin Koeppe; Henk Fidder; Erik T J Nibbering; Friedrich Temps; Shaul Mukamel; Thomas Elsaesser
Journal: J Phys Chem A Date: 2012-07-18 Impact factor: 2.781

10. Anomalously strong effect of the ion sign on the thermochemistry of hydrogen bonded aqueous clusters of identical chemical composition.

Authors: Alexey B Nadykto; Fangqun Yu; Anas Al Natsheh
Journal: Int J Mol Sci Date: 2009-02-05 Impact factor: 6.208

Anharmonic vibrational properties by a fully automated second-order perturbative approach.

1. Probing quantum and dynamic effects in concerted proton-electron transfer reactions of phenol-base compounds.

2. Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations.

3. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

4. Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations.

5. N-H stretching modes of adenosine monomer in solution studied by ultrafast nonlinear infrared spectroscopy and ab initio calculations.

6. Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)n, n=2-5.

7. Localization and anharmonicity of the vibrational modes for GC Watson-Crick and Hoogsteen base pairs.

8. Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.

9. Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods.

10. Anomalously strong effect of the ion sign on the thermochemistry of hydrogen bonded aqueous clusters of identical chemical composition.