Hybrid MP2/MP4 potential surfaces in VSCF calculations of IR spectra: Applications for organic molecules

Roie Knaanie; Jiří Šebek; Jaroslaw Kalinowski; R. Benny Gerber

doi:10.1016/j.saa.2013.06.035

Hybrid MP2/MP4 potential surfaces in VSCF calculations of IR spectra: Applications for organic molecules

Roie Knaanie, Jiří Šebek, Jaroslaw Kalinowski, R. Benny Gerber^*

^*Corresponding author for this work

Programming Instruction Unit

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

9 Scopus citations

Abstract

This study introduces an improved hybrid MP2/MP4 ab initio potential for vibrational spectroscopy calculations which is very accurate, yet without high computational demands. The method uses harmonic vibrational calculations with the MP4(SDQ) potential to construct an improved MP2 potential by coordinate scaling. This improved MP2 potential is used for the anharmonic VSCF calculation. The method was tested spectroscopically for four molecules: butane, acetone, ethylene and glycine. Very good agreement with experiment was found. For most of the systems, the more accurate harmonic treatment considerably improved the MP2 anharmonic results.

Original language	English
Pages (from-to)	2-11
Number of pages	10
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	119
DOIs	https://doi.org/10.1016/j.saa.2013.06.035
State	Published - 2014

Keywords

Anharmonic potential
Anharmonic vibrational calculations
IR spectra of hydrocarbons
MP4 ab initio method
VSCF
VSCF-PT2

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10.1016/j.saa.2013.06.035

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abstract = "This study introduces an improved hybrid MP2/MP4 ab initio potential for vibrational spectroscopy calculations which is very accurate, yet without high computational demands. The method uses harmonic vibrational calculations with the MP4(SDQ) potential to construct an improved MP2 potential by coordinate scaling. This improved MP2 potential is used for the anharmonic VSCF calculation. The method was tested spectroscopically for four molecules: butane, acetone, ethylene and glycine. Very good agreement with experiment was found. For most of the systems, the more accurate harmonic treatment considerably improved the MP2 anharmonic results.",

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AU - Knaanie, Roie

AU - Šebek, Jiří

AU - Kalinowski, Jaroslaw

AU - Gerber, R. Benny

PY - 2014

Y1 - 2014

N2 - This study introduces an improved hybrid MP2/MP4 ab initio potential for vibrational spectroscopy calculations which is very accurate, yet without high computational demands. The method uses harmonic vibrational calculations with the MP4(SDQ) potential to construct an improved MP2 potential by coordinate scaling. This improved MP2 potential is used for the anharmonic VSCF calculation. The method was tested spectroscopically for four molecules: butane, acetone, ethylene and glycine. Very good agreement with experiment was found. For most of the systems, the more accurate harmonic treatment considerably improved the MP2 anharmonic results.

AB - This study introduces an improved hybrid MP2/MP4 ab initio potential for vibrational spectroscopy calculations which is very accurate, yet without high computational demands. The method uses harmonic vibrational calculations with the MP4(SDQ) potential to construct an improved MP2 potential by coordinate scaling. This improved MP2 potential is used for the anharmonic VSCF calculation. The method was tested spectroscopically for four molecules: butane, acetone, ethylene and glycine. Very good agreement with experiment was found. For most of the systems, the more accurate harmonic treatment considerably improved the MP2 anharmonic results.

KW - Anharmonic potential

KW - Anharmonic vibrational calculations

KW - IR spectra of hydrocarbons

KW - MP4 ab initio method

KW - VSCF

KW - VSCF-PT2

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SN - 1386-1425

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JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

ER -

Hybrid MP2/MP4 potential surfaces in VSCF calculations of IR spectra: Applications for organic molecules

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