Electric dipole and quadrupole moment and dipole polarizability of CS, SiO and SiS

Maroulis, George; Makris, Constantinos; Xenides, Demetrios; Karamanis, Panaghiotis

doi:10.1080/00268970009483314

Cited by 30 publications

(30 citation statements)

References 42 publications

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“…Several benchmark calculations of electric properties for small molecules have been performed using highly accurate methods and large basis sets and have been compared with experiment (for example, see selected review 10 and text book 13 and references therein). Sekino and Bartlett 8 and Maroulis et al 6, 9 reported excellent agreement between experiment and single, double, and perturbative triple excitation coupled‐cluster [CCSD(T)] calculated values of static electric dipole moment and polarizability of various compounds. Unfortunately, the computation of larger molecular systems has not been possible using this method because of the severe expense of the calculation time.…”

Section: Introductionmentioning

confidence: 81%

“…The theory of electric polarizability is a key element of the rational interpretation of a wide range of phenomena, from nonlinear optics and electron scattering to phenomena induced by intermolecular interactions. The experimental determination of electric polarizabilities and hyperpolarizabilities represents a difficult task 2, but the theoretical determination of these quantities is currently a remarkably active research field 3–16. This has proved a decisive factor of progress in fields with important potential technological implications, as the simulation of fluids and also drug design.…”

Section: Introductionmentioning

confidence: 99%

“…Kellö and Sadlej 23 developed basis sets for most atoms of the main groups of the Periodic Table, which are specially designed for accurate calculation of polarizability. Large and very large, carefully optimized basis sets to be used in calculations of electric properties have been generated by Maroulis et al 6, 9, 11.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Some considerations about Gaussian basis sets for electric property calculations

Arruda

Neto

Jorge

2009

Int J of Quantum Chemistry

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ABSTRACT:Recently, segmented contracted basis sets of double, triple, and quadruple zeta valence quality plus polarization functions (XZP, X ϭ D, T, and Q, respectively) for the atoms from H to Ar were reported. In this work, with the objective of having a better description of polarizabilities, the QZP set was augmented with diffuse (s and p symmetries) and polarization (p, d, f, and g symmetries) functions that were chosen to maximize the mean dipole polarizability at the UHF and UMP2 levels, respectively. At the HF and B3LYP levels of theory, electric dipole moment and static polarizability for a sample of molecules were evaluated. Comparison with experimental data and results obtained with a similar size basis set, whose diffuse functions were optimized for the ground state energy of the anion, was done.

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Section: Introductionmentioning

confidence: 81%

Section: Introductionmentioning

confidence: 99%

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Some considerations about Gaussian basis sets for electric property calculations

Arruda

Neto

Jorge

2009

Int J of Quantum Chemistry

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“…According to Kirschner et al [33], because the expected variation of g J between adjacent vibrational states is of order (4B e /x e )g J (0), an additional error about 0.00034 is expected in the present discussion regarding g J (0). Similarly, from a theoretical treatment of the vibrational and rotational dependence of the electric dipole moment of CS given by Maroulis et al [34], the assumed M(0) value in the present discussion includes an additional error about 0.010 D. The values of D x C,S of Ref. [17] in Table 2 Table 3.…”

Section: Table 5(a)mentioning

confidence: 95%

Vibrational–rotational spectra of 13CS and global multi-isotopologue analysis

Uehara

Horiai

Sakamoto

2015

Journal of Molecular Spectroscopy

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a b s t r a c tIn total, 626 vibrational-rotational spectral lines of the Dv = 1 transitions of 13 C 32 S up to band v = 5-4 have been measured with a Fourier-transform spectrometer at resolution 0.010 cm À1 . To calibrate accurately the spectral lines, a separate observation of the vibrational-rotational bands of 12 C 32 S was made with simultaneous recording of the N 2 O spectrum in absorption, to serve as wavenumber standards, with dual sample cells at resolution 0.008 cm À1 . The spectral wavenumbers of 12 C 32 S in turn become calibration standards. All present vibrational-rotational spectra of 13 C 32 S and 12 C 32 S, the reported vibrationalrotational spectra of 12 C 32 S, 12 C 33 S, 12 C 34 S, and 13 C 32 S, and the reported rotational spectra of 12 C 32 S, 12 C 33 S, 12 C 34 S, 12 C 36 S, 13 C 32 S, 13 C 33 S and 13 C 34 S were subjected to a global multi-isotopologue analysis, which reduced them to molecular parameters in a single set. The wavenumbers of 3974 spectral lines, in total, comprising data of seven isotopologues were fitted with 22 isotopically invariant, traditional molecular parameters in a single set. As the normalized standard deviation is 1.38, the obtained fit is satisfactory. To facilitate the calculation of spectral wavenumbers, the values of the Dunham coefficients of 42 Y ij for each of 12 the spectra of the latter five isotopologues are not yet reported, were back-calculated with uncertainties using the evaluated 22 molecular parameters. The physical significance of the conventional treatments of the adiabatic and nonadiabatic corrections for D 01 C and D 01 S is discussed.

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“…Finally, the radiative association of Si and S atoms can occur on the X 1 Σ + state, where transitions take place from the continuum to the bound vibrational levels. The dipole moment of the ground state has been calculated by Maroulis at al. (2000) over the range r ∼ 2.58 a 0 at r ∼ 4.40 a 0 by means of Møller–Plesset method.…”

Section: Radiative Associationmentioning

confidence: 99%

Silicon monosulphide radiative association

Andreazza

Marinho

2007

Monthly Notices of the Royal Astronomical Society

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Rate coefficients for radiative association of silicon and sulphur atoms to form silicon monosulphide (SiS) molecule are estimated. The radiative association is due mainly to approach in the E1Σ+ and A1Π states of SiS. For temperatures ranging from ∼1000 to ∼14 000 K, the rate coefficients are found to vary from 8.43 × 10−17 to 2.69 × 10−16 cm3 s−1. Our calculated rate coefficient is higher than the values used in modelling the chemistry of Type Ia supernovae.

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Electric dipole and quadrupole moment and dipole polarizability of CS, SiO and SiS

Cited by 30 publications

References 42 publications

Some considerations about Gaussian basis sets for electric property calculations

Some considerations about Gaussian basis sets for electric property calculations

Vibrational–rotational spectra of 13CS and global multi-isotopologue analysis

Silicon monosulphide radiative association

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