Water on the sun: Line assignments based on variational calculations

O L  Polyansky; N F  Zobov; S  Viti; J  Tennyson; P F  Bernath; L  Wallace

Water on the sun: Line assignments based on variational calculations

O L Polyansky, N F Zobov, S Viti, J Tennyson, P F Bernath, L Wallace

Chemistry

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

Abstract

The infrared spectrum of hot water observed in a sunspot has been assigned. The high temperature of the sunspot, (3200 K) gave rise to a highly congested pure rotational spectrum in the 10-micrometer region that involved energy levels at least halfway to dissociation, Traditional spectroscopy, based on perturbation theory, is inadequate for this problem. Instead, accurate variational solutions of the vibration-rotation Schrodinger equation were used to make assignments, revealing unexpected features, including rotational difference bands and fewer degeneracies than anticipated. These results indicate that a shift away from perturbation theory to first. principles calculations is necessary in order to assign spectra of hot polyatomic molecules such as water.

Original language	English
Pages (from-to)	346-348
Number of pages	3
Journal	Science
Volume	277
Issue number	5324
Publication status	Published - 18 Jul 1997

Keywords

HYDROGEN FLAME SPECTRA
RO-VIBRATIONAL LEVELS
GROUND-STATE
(H2O)-O-16
CM-1
SPECTROSCOPY
MOLECULES
STRENGTHS
H2O-16
BANDS

Cite this

@article{21567dd3280e478cabb93eab2c0f4091,

title = "Water on the sun: Line assignments based on variational calculations",

abstract = "The infrared spectrum of hot water observed in a sunspot has been assigned. The high temperature of the sunspot, (3200 K) gave rise to a highly congested pure rotational spectrum in the 10-micrometer region that involved energy levels at least halfway to dissociation, Traditional spectroscopy, based on perturbation theory, is inadequate for this problem. Instead, accurate variational solutions of the vibration-rotation Schrodinger equation were used to make assignments, revealing unexpected features, including rotational difference bands and fewer degeneracies than anticipated. These results indicate that a shift away from perturbation theory to first. principles calculations is necessary in order to assign spectra of hot polyatomic molecules such as water.",

keywords = "HYDROGEN FLAME SPECTRA, RO-VIBRATIONAL LEVELS, GROUND-STATE, (H2O)-O-16, CM-1, SPECTROSCOPY, MOLECULES, STRENGTHS, H2O-16, BANDS",

author = "Polyansky, {O L} and Zobov, {N F} and S Viti and J Tennyson and Bernath, {P F} and L Wallace",

year = "1997",

month = jul,

day = "18",

language = "English",

volume = "277",

pages = "346--348",

journal = "Science",

issn = "0036-8075",

publisher = "American Association for the Advancement of Science",

number = "5324",

}

TY - JOUR

T1 - Water on the sun: Line assignments based on variational calculations

AU - Polyansky, O L

AU - Zobov, N F

AU - Viti, S

AU - Tennyson, J

AU - Bernath, P F

AU - Wallace, L

PY - 1997/7/18

Y1 - 1997/7/18

N2 - The infrared spectrum of hot water observed in a sunspot has been assigned. The high temperature of the sunspot, (3200 K) gave rise to a highly congested pure rotational spectrum in the 10-micrometer region that involved energy levels at least halfway to dissociation, Traditional spectroscopy, based on perturbation theory, is inadequate for this problem. Instead, accurate variational solutions of the vibration-rotation Schrodinger equation were used to make assignments, revealing unexpected features, including rotational difference bands and fewer degeneracies than anticipated. These results indicate that a shift away from perturbation theory to first. principles calculations is necessary in order to assign spectra of hot polyatomic molecules such as water.

AB - The infrared spectrum of hot water observed in a sunspot has been assigned. The high temperature of the sunspot, (3200 K) gave rise to a highly congested pure rotational spectrum in the 10-micrometer region that involved energy levels at least halfway to dissociation, Traditional spectroscopy, based on perturbation theory, is inadequate for this problem. Instead, accurate variational solutions of the vibration-rotation Schrodinger equation were used to make assignments, revealing unexpected features, including rotational difference bands and fewer degeneracies than anticipated. These results indicate that a shift away from perturbation theory to first. principles calculations is necessary in order to assign spectra of hot polyatomic molecules such as water.

KW - HYDROGEN FLAME SPECTRA

KW - RO-VIBRATIONAL LEVELS

KW - GROUND-STATE

KW - (H2O)-O-16

KW - CM-1

KW - SPECTROSCOPY

KW - MOLECULES

KW - STRENGTHS

KW - H2O-16

KW - BANDS

M3 - Article

SN - 0036-8075

VL - 277

SP - 346

EP - 348

JO - Science

JF - Science

IS - 5324

ER -