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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Semirigorous bounds for the dipole moments and transition moments of the LiH molecule

Semirigorous error limits for the dipole moments and transition moments of LiH at R = 3.015 bohr are reported. Weinhold's formula for the upper and lower bounds to transition moments is extended to include transitions between states of the same symmetry, and Chong's (1976) semirigorous expression for the lower bound to the overlap between the approximate and the true wavefunctions is applied to the calculation. The semirigorous theory of Chong was also generalized in the sense that the zeroth-order wavefunction was allowed to contain many configuration state functions instead of just the Hartree-Fock or first natural configuration state function.

Langhoff, S. R.↗
NASA NTRS1975

Measurements of the electronic transition moments of C2-band systems

Electronic transition moments of seven C2 singlet and triplet band systems, which are in the 0.2 to 1.2 micron spectral region, have been measured. The measurements were made in emission behind incident shock waves in C2H2-argon mixtures. Narrow band-pass radiometers were used to obtain absolute measurements of shock-excited C2 radiation from which absolute electronic transition moments are derived by a synthetic spectrum analysis. New results are reported for the Ballik-Ramsay, Phillips, Swan, Deslandres-d'Azambuja, Fox-Herzberg, Mulliken, and Freymark systems.

Cooper, D. M.↗
NASA NTRS1979

Absolute measurements of the electronic transition moments of seven band systems of the C2 molecule

Electronic transition moments of seven C2 singlet and triplet band systems in the 0.2-1.2 micron spectral region were measured. The measurements were made in emission behind incident shock waves in C2H2-argon mixtures. Narrow bandpass radiometers were used to obtain absolute measurements of shock-excited C2 radiation from which absolute electronic transition moments are derived by a synthetic spectrum analysis. New results are reported for the Ballik-Ramsay, Phillips, Swan, Deslandres-d'Azambuja, Fox-Herzberg, Mulliken, and Freymark systems.

Cooper, D. M.↗
NASA NTRS1977

Measurements of the electronic transition moment of the A 2 Pi-X 2 Pi system of ClO

The electronic transition moment of the A 2 Pi-X 2 Pi band system of ClO has been determined from spectral emission measurements behind incident shock waves in Cl2-O2 mixtures. The temperature of the radiating gas was typically 3500 K. Narrow bandpass radiometers were used to obtain absolute measurements of the ClO emission from which electronic transition moments were derived by a synthetic spectrum analysis. Absolute measurements of the O2 Schumann-Runge system and the photo-dissociation cross section of ClO are also reported.

Cooper, D. M.↗
NASA NTRS1981

Theoretical electronic transition moments for the Ballik-Ramsay, Fox-Herzberg, and Swan systems of C2

Electronic transition moments and their variation with internuclear separation are calculated for the Ballik-Ramsay (b 3 Sigma g - a 3 Pi u), Fox-Herzberg (e 3 Pi g-a 3 Pi u) and Swan (d 3 Pi g-a 3 Pi u) band systems of C2, which appear in a variety of terrestrial and astrophysical sources. Electronic wave functions of the a 3 Pi u, b 2 Sigma g -, d 3 Pi g and e 3 Pi g states of C2 are obtained by means of a self-consistent field plus configuration interaction calculation using an atomic basis of 46 Slater-type orbitals, and theoretical potential energy curves and spectroscopic constants for the four electronic states were computed. The results obtained for both the potential energy curves and electronic transition moments are found to be in good agreement with experimental data.

Cooper, D. M.↗
NASA NTRS1973

A shock-tube determination of the CN ground state dissociation energy and electronic transition moments for the CN violet and red band systems

The CN ground state dissociation energy and the sum of squares of the electronic transition moments of the CN violet bands have been simultaneously determined from spectral emission measurements behind incident shock waves. The unshocked test gases were composed of various CO2-CO-N2-Ar mixtures, and the temperatures behind the incident shocks ranged from 3500 to 8000 K. The variation of the electronic transition moment with internuclear separation was found to be small for both the CN violet and red band systems.

Arnold, J. O.↗
NASA NTRS1978

A shock-tube determination of the SiO /A 1 Pi - X 1 Sigma +/ transition moment

The sum of the squares of the electronic transition moments for the A 1 Pi - X 1 Sigma + band system of SiO has been determined from absorption measurements conducted in the reflected-shock region of a shock tube. The test gas was produced by shock-heating a mixture of N2O, SiCl4, and Ar, and the spectra were recorded photographically in the 260-290-nm wavelength range. The values of the sum as a function of internuclear distance between 2.8 and 3.3 Bohr were determined by comparing the measured absorption spectrum with that produced by a line-by-line synthetic-spectrum calculation which accounted for instrumental broadening. The value of the sum so deduced at an internuclear distance of 3.0 Bohr was 1.0 + or - 0.3 atomic units.

Park, C.↗
NASA NTRS1978

A shock-tube measurement of the SiO/E 1 Sigma + - X 1 Sigma +/ transition moment

The sum of the squares of the electronic transition moments for the (E 1 Sigma +) - (X 1 Sigma +) band system of SiO has been determined from absorption measurements conducted in the reflected-shock region of a shock tube. The test gas produced by shock-heating a mixture of SiCl4, N2O, and Ar, and the spectra were recorded photographically in the 150-230-nm wavelength range. The values of the sum of the squares were determined by comparing the measured absorption spectra with those produced by a line-by-line synthetic spectrum calculation. The value so deduced at an r-centroid value of 3.0 bohr was 0.86 + or - 0.10 atomic unit.

Park, C.↗
NASA NTRS1978

A theoretical study of the electronic transition moment for the C2 Swan band system

Large-scale self-consistent-field plus configuration-interaction calculations have been performed for the a 3Pi u and d 3Pi g states of C2. The theoretical potential curves are in good agreement with those found by a Klein-Dunham analysis of measured molecular constants in terms of shape and excitation energy. The sum of the squares of the theoretical transition moments between the states at 2.44 bohr is 4.12 a.u. which agrees with the results of shock tube measurements. The variation in the sum of the squares of the theoretical moments with internuclear separation agrees with the values of Danylewych and Nicholls (1974). Based on the data for C2 and mother molecules, it is suggested that CI calculations using near Hartree-Fock quality Slater basis sets produce highly reliable transition moments.

Arnold, J. O.↗
NASA NTRS1982

Theoretical study of IR band intensities and electronic transition moments for the beta and delta systems of NO

The variation of the electronic transition moment with internuclear separation has been calculated for the beta and delta systems of NO. Theoretical band intensities for the fundamental and first two overtones have also been calculated for the ground state. The results are based on the self-consistent-field plus configuration-interaction technique, and they are compared with the existing experimental data. Theoretical potential-energy curves and the spectroscopic constants for the X-squared Pi, B-squared Pi, and C-squared Pi electronic states of NO are also reported.

Cooper, D. M.↗
NASA NTRS1986

N(+)-N and O(+)-O interaction energies, dipole transition moments, and transport cross sections

Complete sets of ion-atom interaction energies have been computed for nitrogen and oxygen with accurate large scale structure calculations. The computed energies agree well with the accurate potential curves available from spectroscopic measurement. The state functions from the nitrogen calculations have been applied to determine the transition moment for all allowed dipole transitions. These results can be combined to compute a detailed radiation spectrum such as that required to define the highly nonequilibrium environment of aeroassisted orbital transfer vehicle (AOTV). The long-range interaction energies have been used to determine the ion-atom resonance charge exchange cross sections that are important for transport processes such as diffusion. A calculation to determine reliable transport properties for energies that include the AOTV temperature range from these computed properties is described.

Partridge, H.↗
NASA NTRS1981

On the use of corresponding orbitals in the calculation of nonorthogonal transition moments

Full valence and first-order CI wave functions are invariant with respect to unitary transformations among the valence orbitals. We exploit this degree of freedom and show that by transforming the valence orbitals into a corresponding orbital basis, nonorthogonal transition moment calculations become an easily managed task. Sample full valence calculations on several states of O2(+) and OF are also presented.

Lengsfield, B. H., III↗
NASA NTRS1971

Transition moments, Franck-Condon factors, and lifetimes of forbidden transitions - Calculation of the intensity of the Cameron system of CO.

Discussion of the factors affecting the intensity of forbidden transitions in diatomic molecules. It is shown that using Franck-Condon factors to predict relative band intensities is less reliable for forbidden transitions than it is for allowed transitions. The intensity of the 0,0 and 1,0 bands of the a super 3 pi-super 1 sigma Cameron system of CO are calculated using perturbation theory. The intensity arises from spin-orbit mixing of the A super 1 pi state with the a super 3 pi state. From the known spin-orbit coupling constant of the a super 1 pi state and the known intensity of the fourth positive A super 1 pi-super 1 sigma transition, the oscillator strengths of the 0,0 and 1,0 bands are calculated to be 1.63 x 10 to the minus 7th power and 1.99 x 10 to the minus 7th power. Lifetimes of various rotational levels are shown to range from 2.9 to several hundred milliseconds.-

James, T. C.↗
NASA NTRS1995

Electronic transition moment for the B(2)II-X(2)II system of NO

The upsilon' = 0-3 and 7 vibrational levels of the NO B(2)II state have been selectively excited by laser radiation. The fluorescence spectra together with calculated Franck-Condon factors and r-centroids have been used to evaluate the electronic transition moment. The results for upsilon' = 0-3 are in very good agreement with recent chemiluminescence measurements and ab initio calculations. Furthermore, the data from upsilon' = 7 have been used to extend the empirically determined moment to limits 1.23 and 1.78 A, improving agreement with experimentally determined lifetimes.

Luque, Jorge↗