Analysis of hot D2O emission using spectroscopically determined potentials

S V  Shirin; N F  Zobov; O L  Polyansky; J  Tennyson; T  Parekunnel; P F  Bernath

doi:10.1063/1.1630032

Analysis of hot D2O emission using spectroscopically determined potentials

S V Shirin, N F Zobov, O L Polyansky, J Tennyson, T Parekunnel, P F Bernath

Chemistry

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

Abstract

Fourier transform emission spectra of D2O vapor were recorded at a temperature of 1500degreesC in the wavenumber range 380-1880 cm(-1). 15 346 lines were measured, of which the majority were identified as belonging to D2O. The spectrum was analyzed using variational nuclear motion calculations based on spectroscopically determined potential-energy surfaces. Initial assignments were made using a potential surface obtained by fitting a high accuracy ab initio potential. The new assignments were used to refine the potential surface, resulting in additional assignments. A total of 6400 D2O transitions were assigned and 2144 new D2O energy levels were obtained. Transitions involving the 4nu(2) and 5nu(2) bending states, with band origins of 4589.30 (+/-0.02) and 5679.6 (+/-0.1) cm(-1), respectively, were assigned for the first time. (C) 2004 American Institute of Physics.

Original language	English
Pages (from-to)	206-210
Number of pages	5
Journal	Journal of Chemical Physics
Volume	120
Issue number	1
DOIs	https://doi.org/10.1063/1.1630032
Publication status	Published - 1 Jan 2004

Keywords

BORN-OPPENHEIMER APPROXIMATION
HIGH-RESOLUTION
ENERGY SURFACE
LINE POSITIONS
1ST PRINCIPLES
WATER-VAPOR
SPECTRUM
(D2O)-O-16
STRENGTHS
REGION

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10.1063/1.1630032

Cite this

@article{08bb32a291bb40ef9257f68895f305c1,

title = "Analysis of hot D2O emission using spectroscopically determined potentials",

abstract = "Fourier transform emission spectra of D2O vapor were recorded at a temperature of 1500degreesC in the wavenumber range 380-1880 cm(-1). 15 346 lines were measured, of which the majority were identified as belonging to D2O. The spectrum was analyzed using variational nuclear motion calculations based on spectroscopically determined potential-energy surfaces. Initial assignments were made using a potential surface obtained by fitting a high accuracy ab initio potential. The new assignments were used to refine the potential surface, resulting in additional assignments. A total of 6400 D2O transitions were assigned and 2144 new D2O energy levels were obtained. Transitions involving the 4nu(2) and 5nu(2) bending states, with band origins of 4589.30 (+/-0.02) and 5679.6 (+/-0.1) cm(-1), respectively, were assigned for the first time. (C) 2004 American Institute of Physics.",

keywords = "BORN-OPPENHEIMER APPROXIMATION, HIGH-RESOLUTION, ENERGY SURFACE, LINE POSITIONS, 1ST PRINCIPLES, WATER-VAPOR, SPECTRUM, (D2O)-O-16, STRENGTHS, REGION",

author = "Shirin, {S V} and Zobov, {N F} and Polyansky, {O L} and J Tennyson and T Parekunnel and Bernath, {P F}",

year = "2004",

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doi = "10.1063/1.1630032",

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journal = "Journal of Chemical Physics",

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TY - JOUR

T1 - Analysis of hot D2O emission using spectroscopically determined potentials

AU - Shirin, S V

AU - Zobov, N F

AU - Polyansky, O L

AU - Tennyson, J

AU - Parekunnel, T

AU - Bernath, P F

PY - 2004/1/1

Y1 - 2004/1/1

N2 - Fourier transform emission spectra of D2O vapor were recorded at a temperature of 1500degreesC in the wavenumber range 380-1880 cm(-1). 15 346 lines were measured, of which the majority were identified as belonging to D2O. The spectrum was analyzed using variational nuclear motion calculations based on spectroscopically determined potential-energy surfaces. Initial assignments were made using a potential surface obtained by fitting a high accuracy ab initio potential. The new assignments were used to refine the potential surface, resulting in additional assignments. A total of 6400 D2O transitions were assigned and 2144 new D2O energy levels were obtained. Transitions involving the 4nu(2) and 5nu(2) bending states, with band origins of 4589.30 (+/-0.02) and 5679.6 (+/-0.1) cm(-1), respectively, were assigned for the first time. (C) 2004 American Institute of Physics.

AB - Fourier transform emission spectra of D2O vapor were recorded at a temperature of 1500degreesC in the wavenumber range 380-1880 cm(-1). 15 346 lines were measured, of which the majority were identified as belonging to D2O. The spectrum was analyzed using variational nuclear motion calculations based on spectroscopically determined potential-energy surfaces. Initial assignments were made using a potential surface obtained by fitting a high accuracy ab initio potential. The new assignments were used to refine the potential surface, resulting in additional assignments. A total of 6400 D2O transitions were assigned and 2144 new D2O energy levels were obtained. Transitions involving the 4nu(2) and 5nu(2) bending states, with band origins of 4589.30 (+/-0.02) and 5679.6 (+/-0.1) cm(-1), respectively, were assigned for the first time. (C) 2004 American Institute of Physics.

KW - BORN-OPPENHEIMER APPROXIMATION

KW - HIGH-RESOLUTION

KW - ENERGY SURFACE

KW - LINE POSITIONS

KW - 1ST PRINCIPLES

KW - WATER-VAPOR

KW - SPECTRUM

KW - (D2O)-O-16

KW - STRENGTHS

KW - REGION

U2 - 10.1063/1.1630032

DO - 10.1063/1.1630032

M3 - Article

SN - 0021-9606

VL - 120

SP - 206

EP - 210

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 1

ER -