CCSD(T) study of the infrared spectrum of ethyl-methyl-ether isotopic varieties | Health & Environmental Research Online (HERO)

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Citation
Tags

HERO ID

1063975

Reference Type

Journal Article

Title

CCSD(T) study of the infrared spectrum of ethyl-methyl-ether isotopic varieties

Author(s)

Senent, ML; Ruiz, R; Villa, M; Domínguez-Gómez, R

Year

2010

Is Peer Reviewed?

Yes

Journal

Chemical Physics
ISSN: 0301-0104

Volume

368

Issue

1-2

Page Numbers

87-92

DOI

10.1016/j.chemphys.2009.12.025

Web of Science Id

WOS:000274442900013

URL

http://linkinghub.elsevier.com/retrieve/pii/S0301010409004066
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Abstract

Band positions for the infrared bands of various ethyl-methyl-ether isotopomers (CH(3)CH(2)OCH(2)D, CH(2)DCH(2)OCH(3), CH(3)CH(2)OCD(3), CD(3)CH(2)OCH(3), CH(3)CD(2)OCH(3), CH(3)CH(2)O(13)CH(3), (13)CH(3)CH(2)OCH(3), and CH(3)(13)CH(2)OCH(3)) are determined using second order perturbation theory. For species showing G(18) symmetry, band position are calculated variationally from a CCSD(T)/cc-pVTZ three-dimensional potential energy surface corrected vibrationally. Potential energy barriers, fundamental frequencies, and rotational constants for excited vibrational levels, are also provided. Calculated frequencies for CH(3)CH(2)OCD(3) confirm experimental assignments and our predictions for the most abundant isotopomer [4]. (C) 2009 Elsevier B. V. All rights reserved.

Keywords

Ethyl-methyl-ether; Ab initio; FIR