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

The Hebrew University of Jerusalem

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

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

All Science Journal Classification (ASJC) codes

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

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10.1016/j.saa.2013.06.035

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

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.",

keywords = "Anharmonic potential, Anharmonic vibrational calculations, IR spectra of hydrocarbons, MP4 ab initio method, VSCF, VSCF-PT2",

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year = "2014",

doi = "10.1016/j.saa.2013.06.035",

language = "الإنجليزيّة",

volume = "119",

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journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

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TY - JOUR

T1 - Hybrid MP2/MP4 potential surfaces in VSCF calculations of IR spectra

T2 - Applications for organic molecules

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

UR - http://www.scopus.com/inward/record.url?scp=84888291467&partnerID=8YFLogxK

U2 - 10.1016/j.saa.2013.06.035

DO - 10.1016/j.saa.2013.06.035

M3 - مقالة

C2 - 23838574

SN - 1386-1425

VL - 119

SP - 2

EP - 11

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

Abstract

Keywords

All Science Journal Classification (ASJC) codes

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