Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity.
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Summary
An important finding of this work is that the anisotropic and isotropic ab initio potentials calculated for the Kr-NO triatomic system are not suitable for describing the dynamics of structural relaxation upon Rydberg excitation of a NO impurity in the crystal.
- Type
- dissertation
- Published
- 2007-04-06
- Cited by
- 8
- References
- 56
- OpenAlex
- https://openalex.org/W17430040
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:36953323
Keywords
Molecular biology, Biology, Chemistry
References
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- Solvation Ultrafast Dynamics of Reactions. 13. Theoretical and Experimental Studies of Wave Packet Reaction Coherence and Its Density Dependence
- NONADIABATIC MOLECULAR DYNAMICS SIMULATION OF PHOTODISSOCIATION AND GEMINATE RECOMBINATION OF I2 LIQUID XENON
- Effect of pressure on molecular photodissociation in matrices: Molecular dynamics simulations of Cl2 in Xe
Cited by
- Interaction of NO(A2Sigma+) with rare gas atoms: potential energy surfaces and spectroscopy.
- An ab initio study of the Ar-NO(A 2Sigma+) intermolecular potential.
- Ab initio studies of the interaction potential for the Xe-NO(X2Π) van der Waals complex: bound states and fully quantum and quasi-classical scattering.
- Molecular dynamics simulations and hyperspherical mode analysis of NO in Kr crystals with the use of ab initio potential energy surfaces for the Kr‐NO complex
- An ab initio study of Xe-NO(X2II) and Xe-NO(A2Σ+) potential energy surfaces
- Effective temperature representation of quantum delocalization effects on the dynamics of NO(A(2)Sigma(+) <--X(2)Pi(+)) photoexcitation in Ne matrices.
- One-electron pseudo-potential investigation of NO(X2Π)–Arn clusters (n = 1,2,3,4)
- Dynamics of NO(A2Σ+ ← X2Π) photoexcitation in rare gas and H2 solid matrices
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