Hot bands of water in the nu(2) manifold up to 5 nu(2)-4 nu(2)

O L  Polyansky; N F  Zobov; J  Tennyson; J A  Lotoski; P F  Bernath

Hot bands of water in the nu(2) manifold up to 5 nu(2)-4 nu(2)

O L Polyansky, N F Zobov, J Tennyson, J A Lotoski, P F Bernath

Chemistry

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

Abstract

A spectrum of the hot water molecule has been recorded in emission at a temperature of 1000 degrees C in the region 900 cm(-1) to 2000 cm(-1). A total of 4381 lines were observed; 1750 are assigned, mostly to the nu(2), 2 nu(2) - nu(2), 3 nu(2) - 2 nu(2), 4 nu(2) - 3 nu(2), and 5 nu(2) - 4 nu(2) bands. The 5 nu(2) - 4 nu(2) band has been seen for the first time and the rotational analysis of the other hot bands has been extended to high J and K-a values. The assignment of transitions involving previously unobserved levels was achieved using high accuracy ab initio electronic structure calculations, an ab initio adiabatic correction to this potential, and variational nuclear motion calculations of the spectra. The band origin of 5 nu(2) is determined to be 7542.39 cm(-1) +/- 0.05 cm(-1), significantly different from the value obtained from the ''dark state'' perturbative treatment. (C) 1997 Academic Press.

Original language	English
Pages (from-to)	35-50
Number of pages	16
Journal	JOURNAL OF MOLECULAR SPECTROSCOPY
Volume	184
Issue number	1
Publication status	Published - Jul 1997

Keywords

HYDROGEN FLAME SPECTRA
RO-VIBRATIONAL LEVELS
COLLISIONAL LINEWIDTHS
GROUND-STATE
H2O
(H2O)-O-16
CM-1
STRENGTHS
FREQUENCIES
MOLECULE

Cite this

@article{e99c351eb24648aeb9dfab5497abbab3,

title = "Hot bands of water in the nu(2) manifold up to 5 nu(2)-4 nu(2)",

abstract = "A spectrum of the hot water molecule has been recorded in emission at a temperature of 1000 degrees C in the region 900 cm(-1) to 2000 cm(-1). A total of 4381 lines were observed; 1750 are assigned, mostly to the nu(2), 2 nu(2) - nu(2), 3 nu(2) - 2 nu(2), 4 nu(2) - 3 nu(2), and 5 nu(2) - 4 nu(2) bands. The 5 nu(2) - 4 nu(2) band has been seen for the first time and the rotational analysis of the other hot bands has been extended to high J and K-a values. The assignment of transitions involving previously unobserved levels was achieved using high accuracy ab initio electronic structure calculations, an ab initio adiabatic correction to this potential, and variational nuclear motion calculations of the spectra. The band origin of 5 nu(2) is determined to be 7542.39 cm(-1) +/- 0.05 cm(-1), significantly different from the value obtained from the ''dark state'' perturbative treatment. (C) 1997 Academic Press.",

keywords = "HYDROGEN FLAME SPECTRA, RO-VIBRATIONAL LEVELS, COLLISIONAL LINEWIDTHS, GROUND-STATE, H2O, (H2O)-O-16, CM-1, STRENGTHS, FREQUENCIES, MOLECULE",

author = "Polyansky, {O L} and Zobov, {N F} and J Tennyson and Lotoski, {J A} and Bernath, {P F}",

year = "1997",

month = jul,

language = "English",

volume = "184",

pages = "35--50",

journal = "JOURNAL OF MOLECULAR SPECTROSCOPY",

issn = "0022-2852",

publisher = "Academic Press",

number = "1",

}

TY - JOUR

T1 - Hot bands of water in the nu(2) manifold up to 5 nu(2)-4 nu(2)

AU - Polyansky, O L

AU - Zobov, N F

AU - Tennyson, J

AU - Lotoski, J A

AU - Bernath, P F

PY - 1997/7

Y1 - 1997/7

N2 - A spectrum of the hot water molecule has been recorded in emission at a temperature of 1000 degrees C in the region 900 cm(-1) to 2000 cm(-1). A total of 4381 lines were observed; 1750 are assigned, mostly to the nu(2), 2 nu(2) - nu(2), 3 nu(2) - 2 nu(2), 4 nu(2) - 3 nu(2), and 5 nu(2) - 4 nu(2) bands. The 5 nu(2) - 4 nu(2) band has been seen for the first time and the rotational analysis of the other hot bands has been extended to high J and K-a values. The assignment of transitions involving previously unobserved levels was achieved using high accuracy ab initio electronic structure calculations, an ab initio adiabatic correction to this potential, and variational nuclear motion calculations of the spectra. The band origin of 5 nu(2) is determined to be 7542.39 cm(-1) +/- 0.05 cm(-1), significantly different from the value obtained from the ''dark state'' perturbative treatment. (C) 1997 Academic Press.

AB - A spectrum of the hot water molecule has been recorded in emission at a temperature of 1000 degrees C in the region 900 cm(-1) to 2000 cm(-1). A total of 4381 lines were observed; 1750 are assigned, mostly to the nu(2), 2 nu(2) - nu(2), 3 nu(2) - 2 nu(2), 4 nu(2) - 3 nu(2), and 5 nu(2) - 4 nu(2) bands. The 5 nu(2) - 4 nu(2) band has been seen for the first time and the rotational analysis of the other hot bands has been extended to high J and K-a values. The assignment of transitions involving previously unobserved levels was achieved using high accuracy ab initio electronic structure calculations, an ab initio adiabatic correction to this potential, and variational nuclear motion calculations of the spectra. The band origin of 5 nu(2) is determined to be 7542.39 cm(-1) +/- 0.05 cm(-1), significantly different from the value obtained from the ''dark state'' perturbative treatment. (C) 1997 Academic Press.

KW - HYDROGEN FLAME SPECTRA

KW - RO-VIBRATIONAL LEVELS

KW - COLLISIONAL LINEWIDTHS

KW - GROUND-STATE

KW - H2O

KW - (H2O)-O-16

KW - CM-1

KW - STRENGTHS

KW - FREQUENCIES

KW - MOLECULE

M3 - Article

SN - 0022-2852

VL - 184

SP - 35

EP - 50

JO - JOURNAL OF MOLECULAR SPECTROSCOPY

JF - JOURNAL OF MOLECULAR SPECTROSCOPY

IS - 1

ER -