Electric (hyper)polarizability derivatives for the symmetric stretching of carbon dioxide

Maroulis, George

doi:10.1016/s0301-0104(03)00186-1

Cited by 83 publications

(53 citation statements)

References 61 publications

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“…The inclusion of the predicted values raises the rms from 0.53 cm −1 to XXXX. The good quality of the predictions supports our approach to establish the Hamiltonian (61). When the whole set of available experimental energies up to polyad 11 (N exp = 122) is included in the fit, a deviation of rms = 0.67 cm −1 is obtained, a value that is comparable to the previous one.…”

Section: Application To Carbon Dioxidesupporting

confidence: 71%

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A novel connection between algebraic spectroscopic parameters and force constants in the description of vibrational excitations of linear triatomic molecules

Sánchez-Castellanos

Lemus

Carvajal

et al. 2009

Journal of Molecular Spectroscopy

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A connection between an algebraic approach to the dynamics of triatomic molecules based on the U (2) × U (3) × U (2) Lie algebra and the traditional description in configuration space is presented. The connection is established in four steps. First, the molecular Hamiltonian is expanded in symmetrized local coordinates. Second, the Hamiltonian is transformed into an algebraic representation by introducing the realization of coordinates and momenta in terms of bosonic creation and annihilation operators of normal character. The third step is to perform a canonical transformation applied to the bosons associated with the stretching degrees of freedom in order to obtain a unified representation in a local scheme. Finally, an anharmonization procedure is applied to identify the U (2) × U (3) × U (2) dynamical algebra. The main advantage of the proposed approach is that it provides relations between the spectroscopic parameters and the molecular structure and force constants. As an application, the analysis of the vibrational excitations of CO 2 in its ground electronic state is considered. In this scheme, each stretching degree of freedom is identified as an interacting Morse oscillator, with an associated U (2) dynamical algebra, and the doubly degenerate bending degree of freedom is modelled with a U (3) dynamical algebra, obtaining as a final result a reasonable set of force constants.

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Section: Application To Carbon Dioxidesupporting

confidence: 71%

“…In this electronic manifold, CO 2 is a linear molecule with a bond length r e = 1.16Å [61]. Thus, its point symmetry group is D ∞h , with four vibrational degrees of freedom: two stretching modes (Σ + g ⊕ Σ + u ) and a doubly degenerate bending mode (Π ± g ) [11,54].…”

Section: Application To Carbon Dioxidementioning

confidence: 99%

A novel connection between algebraic spectroscopic parameters and force constants in the description of vibrational excitations of linear triatomic molecules

Sánchez-Castellanos

Lemus

Carvajal

et al. 2009

Journal of Molecular Spectroscopy

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“…This surface is usually expressed as a Taylor series on the vibrational coordinates. The polarizability derivatives can be determined from ab initio calculations [18,19] or, more frequently, empirical values can be obtained from a fit to experimental transition moments [6,20].…”

Section: The Calculated Raman Spectrummentioning

confidence: 99%

A study of the Raman spectrum of CO2 using an algebraic approach

Sánchez-Castellanos

Lemus

Carvajal

et al. 2012

Chemical Physics Letters

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“…Although the construction of purpose-oriented basis sets for polarizability calculations has been the object of several investigations [51][52][53][54][55], there are no reliable criteria for the choice of basis sets in theoretical predictions of electric hyperpolarizabilities. Previous experience shows that for atoms [56][57][58][59], diatomics [60][61][62], triatomics [63][64][65], and small polyatomics [66][67][68][69], it is possible to design basis sets by systematically augmenting reliable substrates of GTFs. Different strategies must be adopted in the case of clusters [70] or sequences of clusters [71][72][73][74].…”

Section: Computational Strategymentioning

confidence: 99%

Bond length dependence of the polarizability and hyperpolarizability of boron hydride

Maroulis

2010

Int J of Quantum Chemistry

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ABSTRACT:We have calculated the dipole properties of boron hydride relying on finite-field Møller-Plesset perturbation theory and coupled cluster calculations. Our best values for the properties at the equilibrium bond length R e ¼ 2.32889831 a 0 have been obtained at the CCSD(T) level of theory with a very large uncontracted basis set (19s14p9d3f/11s9p3d1f) h . The bond-length dependence of all properties has been determined with a large (19s14p9d1f/11s9p1d) basis set at all levels of theory. At the CCSD(T) level the dipole moment and polarizability around the equilibrium R e is very well represented by the expansionsThe derivative of the mean first hyperpolarizability at the CCSD(T)/(19s14p9d1f/ 11s9p1d) level of theory is estimated as

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Electric (hyper)polarizability derivatives for the symmetric stretching of carbon dioxide

Cited by 83 publications

References 61 publications

A novel connection between algebraic spectroscopic parameters and force constants in the description of vibrational excitations of linear triatomic molecules

A novel connection between algebraic spectroscopic parameters and force constants in the description of vibrational excitations of linear triatomic molecules

A study of the Raman spectrum of CO2 using an algebraic approach

Bond length dependence of the polarizability and hyperpolarizability of boron hydride

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