DOI: 10.1063/1.430537. Multiconfiguration self-consistent-field calculation of the dipole moment function and potential curve of NO(<i>X</i>2Π)

Multiconfiguration self-consistent-field calculation of the dipole moment function and potential curve of NO(X2Π)

10.1063/1.430537

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The electronic dipole moment function, potential energy curve, and other one−electron properties of the 2Π ground state of NO have been calculated from R = 1.6 to R = 3.4 bohr by the optimized valence configurations (OVC) multiconfiguration self−consistent−field method. At internuclear separations only 0.6−0.7 bohr larger than Re, the ground state wavefunction is found to exhibit a nearly equal mixing of electronic configurations corresponding to the X2Π and B2Π states of NO. This behavior and its manifestations in the OVC framework are discussed in detail. The theoretical OVC−MCSCF dipole curve is shown to be consistent with available experimental data in that (1) its first derivative near Re of 1.10 D/bohr is in excellent agreement with that deduced from observed infrared intensities, and (2) the v = 0 dipole expectation value obtained from the computed moment function and accurate vibrational wavefunctions is −0.139 D (N−O+), which is within 0.02 D of the Stark effect microwave result of ±0.158 D. A comparison of the calculated potential curve with an accurate RKR potential for NO (X2Π) indicates relative congruency to within 0.06 eV over the full range of inernuclear separations spanning the turning points of the v = 25 vibrational level. Comparisons with previous theoretical treatments of this molecule are also presented.

Bibliography

Billingsley, F. P. (1975). Multiconfiguration self-consistent-field calculation of the dipole moment function and potential curve of NO(X2Î ). The Journal of Chemical Physics, 62(3), 864â874.

Authors 1

Frank P. Billingsley (first)

References 39 Referenced 81

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 4:56 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:20 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 2:26 p.m.)
Issued	50 years, 7 months ago (Feb. 1, 1975)
Published	50 years, 7 months ago (Feb. 1, 1975)
Published Print	50 years, 7 months ago (Feb. 1, 1975)

Funders 0

None

BibTeX

@article{Billingsley_1975, title={Multiconfiguration self-consistent-field calculation of the dipole moment function and potential curve of NO(X2Π)}, volume={62}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.430537}, DOI={10.1063/1.430537}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Billingsley, Frank P.}, year={1975}, month=feb, pages={864–874} }

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  "abstract": "<jats:p>The electronic dipole moment function, potential energy curve, and other one\u2212electron properties of the 2\u03a0 ground state of NO have been calculated from R = 1.6 to R = 3.4 bohr by the optimized valence configurations (OVC) multiconfiguration self\u2212consistent\u2212field method. At internuclear separations only 0.6\u22120.7 bohr larger than Re, the ground state wavefunction is found to exhibit a nearly equal mixing of electronic configurations corresponding to the X2\u03a0 and B2\u03a0 states of NO. This behavior and its manifestations in the OVC framework are discussed in detail. The theoretical OVC\u2212MCSCF dipole curve is shown to be consistent with available experimental data in that (1) its first derivative near Re of 1.10 D/bohr is in excellent agreement with that deduced from observed infrared intensities, and (2) the v = 0 dipole expectation value obtained from the computed moment function and accurate vibrational wavefunctions is \u22120.139 D (N\u2212O+), which is within 0.02 D of the Stark effect microwave result of \u00b10.158 D. A comparison of the calculated potential curve with an accurate RKR potential for NO (X2\u03a0) indicates relative congruency to within 0.06 eV over the full range of inernuclear separations spanning the turning points of the v = 25 vibrational level. Comparisons with previous theoretical treatments of this molecule are also presented.</jats:p>",
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