On the Electric Multipole Moments of Carbon Monoxide

Maroulis, George

doi:10.1515/zna-1992-0307

Cited by 12 publications

(7 citation statements)

References 29 publications

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“…The result shown in Table III A is representative, while HF gives the wrong direction for the CO dipole moment, PNOF6(9) corrects the sign, giving a result that is in excellent agreement with the experimental value. Remarkably, the result obtained at CCSD level is 34% away from the experimental value, so that it is necessary to include third order triplet excitations in the cluster theory in order to obtain a reasonable value, such as the one reported by Maroulis [49] at the CCSD(T) level, 0.0492 a.u.. Accordingly, the relevant electron correlation for CO is well accounted by the PNOF6(9) method.…”

Section: A Dipole Momentmentioning

confidence: 92%

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Molecular electric moments calculated by using natural orbital functional theory

Mitxelena

Piris

2016

The Journal of Chemical Physics

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The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spincompensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-ζ Gaussian basis set with polarization functions developed by Sadlej, at the experimental geometries. The performance of the PNOF6 is established by carrying out a statistical analysis of the mean absolute errors with respect to the experiment. The calculated PNOF6 electric moments agree satisfactorily with the corresponding experimental data, and are in good agreement with the values obtained by accurate ab initio methods, namely, the coupledcluster single and doubles (CCSD) and multi-reference single and double excitation configuration interaction (MRSD-CI) methods.

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Section: A Dipole Momentmentioning

confidence: 92%

“…The dipole moment of CO, extensively studied in Refs. [41,48,49], is very small (0.0481 a.u.) and ends at the carbon atom, although carbon is less electronegative than oxygen.…”

Section: A Dipole Momentmentioning

confidence: 99%

Molecular electric moments calculated by using natural orbital functional theory

Mitxelena

Piris

2016

The Journal of Chemical Physics

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“…They nearly coincide, but provide different estimations of the CO spatial models (see Section III.D). The dependences of the other moments, taken from the literature, [29][30][31][32][33][34][35][36] were approximated via:…”

Section: Iia Interaction Energy Calculationmentioning

confidence: 99%

“…Internuclear distance dependences Q L (r) ¼ P P i (r À r e ) i of the quadrupole Y, octupole O, and hexadecapole F moments (in ea 0L , ea 0 ¼ 8.478 Â 10 À30 C m, ea 2 ¼ 4.486 Â 10 À40 C m 2 , ea 0 3 ¼ 2.374 Â 10 À50 C m 3 , ea 0 4 ¼ 1.256 Â 10 À60 C m 4), for CO (r e ¼ 2.1322 a 0 , a 0 ¼ 0.5292 Â 10 À10 m) and N 2 (r e ¼ 2.076 a 0 ) 2Y zz . b For CO, P 0 values for L ¼ 2-4 from ref 36. and P 1 and P 2 from the fitting of CI calculations in ref.33.…”

mentioning

confidence: 99%

Interaction between probe molecules and zeolites.

Larin

Leherte

Vercauteren

2002

Phys. Chem. Chem. Phys.

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“…In a previous work we reported finite-field many-body perturbation theory studies of the electric moments and the quadrupole polarizabilities ( A α , βγ , C αβ , γδ , E α , βγδ , and B αβ , γδ ) of carbon monoxide. In this paper we report SCF values for the above molecular properties as well.…”

Section: Theory and Computational Strategymentioning

confidence: 99%

Electric Polarizability and Hyperpolarizability of Carbon Monoxide

Maroulis

1996

J. Phys. Chem.

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124

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We report an extensive ab initio study of the electric dipole polarizability and hyperpolarizability of carbon monoxide. The bond length dependence of the molecular properties has been determined from finite-field complete fourth-order many-body perturbation theory and coupled cluster calculations with very large, well-optimized basis sets of Gaussian functions. The mean dipole polarizability ᾱ and the anisotropy Δα vary around the experimental bond length of R e = 2.132 221 a 0 as ᾱ(R)/e 2 a 0 2 E h -1 = 13.19 + 5.52(R − R e) + 1.74(R − R e)2 − 0.35(R − R e)3 − 0.33(R − R e)4 and Δα(R)/e 2 a 0 2 E h -1 = 3.66 + 8.28(R − R e) + 3.32(R − R e)2 − 0.24(R − R e)3 − 0.42(R − R e)4. The mean first dipole hyperpolarizability β varies as β(R)/e 3 a 0 3 E h -2 = 28.0 − 7.0(R − R e) − 5.6(R − R e)2 − 8.7(R − R e)3 + 2.1(R − R e)4 and the mean second dipole hyperpolarizability γ̄ as 10-2γ̄(R)/e 4 a 0 4 E h -3 = 15.3 + 3.4(R − R e) + 13.3(R − R e)2 + 1.8(R − R e)3 − 2.6(R − R e)4. Our best values for the respective static limits at the ground vibrational state are ᾱ = 13.15 e 2 a 0 2 E h -1, Δα = 3.68 e 2 a 0 2 E h -1, β = 26.5 e 3 a 0 3 E h -2, and γ̄ = 14.8 × 102 e 4 a 0 4 E h -3. Relying on previous estimates of the dispersion of the hyperpolarizability (Sekino, H.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 3022), we estimate for the hyperpolarizability the values of β = 30.1 ± 0.6 e 3 a 0 3 E h -2 and γ̄ = (17.9 ± 0.9) × 102 e 4 a 0 4 E h -3 at 694.3 nm, in excellent agreement with the available experimental results of 30.2 ± 3.2 e 3 a 0 3 E h -2 and 1730 ± 50 e 4 a 0 4 E h -3, respectively.

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On the Electric Multipole Moments of Carbon Monoxide

Cited by 12 publications

References 29 publications

Molecular electric moments calculated by using natural orbital functional theory

Molecular electric moments calculated by using natural orbital functional theory

Interaction between probe molecules and zeolites.

Electric Polarizability and Hyperpolarizability of Carbon Monoxide

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