Monodromy in the water molecule

N F  Zobov; S V  Shirin; O L  Polyansky; J  Tennyson; P F  Coheur; P F  Bernath; M  Carleer; R  Colin

doi:10.1016/j.cplett.2005.08.028

Monodromy in the water molecule

N F Zobov, S V Shirin, O L Polyansky, J Tennyson, P F Coheur, P F Bernath, M Carleer, R Colin

Chemistry

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

Abstract

The change in the energy level structure of a bent molecule as it starts to sample linear geometries has been discussed in terms of monodromy found in simple two-dimensional model problems. Infrared spectra of hot (T similar to 3000 K) water are analysed for transitions involving states with high bending excitation which can sample linear HOH geometries. One hundred and thirty four new experimental energy levels are determined for bending states with 5 <= v(2) <= 9 including band origins for 7v(2), 8v(2) and 9v(2). Plots of those levels with J = K-a show the characteristic rearrangement of energy levels predicted for a system displaying quantum monodromy. Quantum monodromy for water occurs about the v(2) = 7, J = 0 level. The barrier to linearity in (H2O)-O-16 is estimated to lie at 11114 +/- 5 cm(-1). (c) 2005 Elsevier B.V. All rights reserved.

Original language	English
Pages (from-to)	193-197
Number of pages	5
Journal	Chemical Physics Letters
Volume	414
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.08.028
Publication status	Published - 3 Oct 2005

Keywords

POTENTIAL-ENERGY SURFACE
QUANTUM MONODROMY
LEVEL STRUCTURE
HOT BANDS
LINEARITY
ROTATION
BARRIER
TRANSITIONS
CM(-1)
LIMIT

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10.1016/j.cplett.2005.08.028

Cite this

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title = "Monodromy in the water molecule",

abstract = "The change in the energy level structure of a bent molecule as it starts to sample linear geometries has been discussed in terms of monodromy found in simple two-dimensional model problems. Infrared spectra of hot (T similar to 3000 K) water are analysed for transitions involving states with high bending excitation which can sample linear HOH geometries. One hundred and thirty four new experimental energy levels are determined for bending states with 5 <= v(2) <= 9 including band origins for 7v(2), 8v(2) and 9v(2). Plots of those levels with J = K-a show the characteristic rearrangement of energy levels predicted for a system displaying quantum monodromy. Quantum monodromy for water occurs about the v(2) = 7, J = 0 level. The barrier to linearity in (H2O)-O-16 is estimated to lie at 11114 +/- 5 cm(-1). (c) 2005 Elsevier B.V. All rights reserved.",

keywords = "POTENTIAL-ENERGY SURFACE, QUANTUM MONODROMY, LEVEL STRUCTURE, HOT BANDS, LINEARITY, ROTATION, BARRIER, TRANSITIONS, CM(-1), LIMIT",

author = "Zobov, {N F} and Shirin, {S V} and Polyansky, {O L} and J Tennyson and Coheur, {P F} and Bernath, {P F} and M Carleer and R Colin",

year = "2005",

month = oct,

day = "3",

doi = "10.1016/j.cplett.2005.08.028",

language = "English",

volume = "414",

pages = "193--197",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Monodromy in the water molecule

AU - Zobov, N F

AU - Shirin, S V

AU - Polyansky, O L

AU - Tennyson, J

AU - Coheur, P F

AU - Bernath, P F

AU - Carleer, M

AU - Colin, R

PY - 2005/10/3

Y1 - 2005/10/3

N2 - The change in the energy level structure of a bent molecule as it starts to sample linear geometries has been discussed in terms of monodromy found in simple two-dimensional model problems. Infrared spectra of hot (T similar to 3000 K) water are analysed for transitions involving states with high bending excitation which can sample linear HOH geometries. One hundred and thirty four new experimental energy levels are determined for bending states with 5 <= v(2) <= 9 including band origins for 7v(2), 8v(2) and 9v(2). Plots of those levels with J = K-a show the characteristic rearrangement of energy levels predicted for a system displaying quantum monodromy. Quantum monodromy for water occurs about the v(2) = 7, J = 0 level. The barrier to linearity in (H2O)-O-16 is estimated to lie at 11114 +/- 5 cm(-1). (c) 2005 Elsevier B.V. All rights reserved.

AB - The change in the energy level structure of a bent molecule as it starts to sample linear geometries has been discussed in terms of monodromy found in simple two-dimensional model problems. Infrared spectra of hot (T similar to 3000 K) water are analysed for transitions involving states with high bending excitation which can sample linear HOH geometries. One hundred and thirty four new experimental energy levels are determined for bending states with 5 <= v(2) <= 9 including band origins for 7v(2), 8v(2) and 9v(2). Plots of those levels with J = K-a show the characteristic rearrangement of energy levels predicted for a system displaying quantum monodromy. Quantum monodromy for water occurs about the v(2) = 7, J = 0 level. The barrier to linearity in (H2O)-O-16 is estimated to lie at 11114 +/- 5 cm(-1). (c) 2005 Elsevier B.V. All rights reserved.

KW - POTENTIAL-ENERGY SURFACE

KW - QUANTUM MONODROMY

KW - LEVEL STRUCTURE

KW - HOT BANDS

KW - LINEARITY

KW - ROTATION

KW - BARRIER

KW - TRANSITIONS

KW - CM(-1)

KW - LIMIT

U2 - 10.1016/j.cplett.2005.08.028

DO - 10.1016/j.cplett.2005.08.028

M3 - Article

SN - 0009-2614

VL - 414

SP - 193

EP - 197

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -