Computational Vibrational and Electronic Spectroscopy of the Water Nitric Oxide Complex

T. Salmi; N. Runeberg; L. Halonen; J. R. Lane; Henrik Grum Kjærgaard

Computational Vibrational and Electronic Spectroscopy of the Water Nitric Oxide Complex

T. Salmi, N. Runeberg, L. Halonen, J. R. Lane, Henrik Grum Kjærgaard

Kemisk Institut

11 Citationer (Scopus)

Abstract

The water nitric oxide complex has been studied computationally. We consider the four lowest energy structures of the H₂O-NO complex: two from both symmetries ²A′ and ²A″. We use the coupled cluster method with correlation consistent basis sets in all ab initio calculations. Vibrational transitions have been calculated using a model that describes the complex as two individually vibrating monomer units: H ₂O and NO. We use the variational method to solve the vibrational problem. The OH-stretching energy levels and transition intensities are calculated up to the second and NO-stretching to the third overtone region. We also study NO-stretching vibronic transitions (A²Π⁺ X²Π). We use an isolated local mode approach to calculate energies and oscillator strengths of the vibronic transitions. The results for the complex are compared to the corresponding monomer ones.

Originalsprog	Engelsk
Tidsskrift	Journal of Physical Chemistry A
Vol/bind	114
Sider (fra-til)	4835-4842
Status	Udgivet - 15 apr. 2010

Citationsformater

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abstract = "The water nitric oxide complex has been studied computationally. We consider the four lowest energy structures of the H2O-NO complex: two from both symmetries 2A′ and 2A″. We use the coupled cluster method with correlation consistent basis sets in all ab initio calculations. Vibrational transitions have been calculated using a model that describes the complex as two individually vibrating monomer units: H 2O and NO. We use the variational method to solve the vibrational problem. The OH-stretching energy levels and transition intensities are calculated up to the second and NO-stretching to the third overtone region. We also study NO-stretching vibronic transitions (A2Π+ X2Π). We use an isolated local mode approach to calculate energies and oscillator strengths of the vibronic transitions. The results for the complex are compared to the corresponding monomer ones.",

author = "T. Salmi and N. Runeberg and L. Halonen and Lane, {J. R.} and Kj{\ae}rgaard, {Henrik Grum}",

year = "2010",

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volume = "114",

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journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",

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TY - JOUR

T1 - Computational Vibrational and Electronic Spectroscopy of the Water Nitric Oxide Complex

AU - Salmi, T.

AU - Runeberg, N.

AU - Halonen, L.

AU - Lane, J. R.

AU - Kjærgaard, Henrik Grum

PY - 2010/4/15

Y1 - 2010/4/15

N2 - The water nitric oxide complex has been studied computationally. We consider the four lowest energy structures of the H2O-NO complex: two from both symmetries 2A′ and 2A″. We use the coupled cluster method with correlation consistent basis sets in all ab initio calculations. Vibrational transitions have been calculated using a model that describes the complex as two individually vibrating monomer units: H 2O and NO. We use the variational method to solve the vibrational problem. The OH-stretching energy levels and transition intensities are calculated up to the second and NO-stretching to the third overtone region. We also study NO-stretching vibronic transitions (A2Π+ X2Π). We use an isolated local mode approach to calculate energies and oscillator strengths of the vibronic transitions. The results for the complex are compared to the corresponding monomer ones.

AB - The water nitric oxide complex has been studied computationally. We consider the four lowest energy structures of the H2O-NO complex: two from both symmetries 2A′ and 2A″. We use the coupled cluster method with correlation consistent basis sets in all ab initio calculations. Vibrational transitions have been calculated using a model that describes the complex as two individually vibrating monomer units: H 2O and NO. We use the variational method to solve the vibrational problem. The OH-stretching energy levels and transition intensities are calculated up to the second and NO-stretching to the third overtone region. We also study NO-stretching vibronic transitions (A2Π+ X2Π). We use an isolated local mode approach to calculate energies and oscillator strengths of the vibronic transitions. The results for the complex are compared to the corresponding monomer ones.

M3 - Journal article

SN - 1089-5639

VL - 114

SP - 4835

EP - 4842

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

ER -

Computational Vibrational and Electronic Spectroscopy of the Water Nitric Oxide Complex

Abstract

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