Knowles, P. J. | Search NASA

NASA NTRS1986

Benchmark full configuration-interaction calculations on HF and NH2

Full configuration-interaction (FCI) calculations are performed at selected geometries for the 1-sigma(+) state of HF and the 2-B(1) and 2-A(1) states of NH2 using both DZ and DZP gaussian basis sets. Higher excitations become more important when the bonds are stretched and the self-consistent field (SCF) reference becomes a poorer zeroth-order description of the wave function. The complete active space SCF - multireference configuration-interaction (CASSCF-MRCI) procedure gives excellent agreement with the FCI potentials, especially when corrected with a multi-reference analog of the Davidson correction.

Bauschlicher, C. W., Jr.↗

NASA NTRS1986

Benchmark full configuration-interaction calculations on HF and NH2

Full configuration-interaction (FCI) calculations are performed at selected geometries for the 1-sigma(+) state of HF and the 2-B(1) and 2-A(1) states of NH2 using both DZ and DZP gaussian basis sets. Higher excitations become more important when the bonds are stretched and the self-consistent field (SCF) reference becomes a poorer zeroth-order description of the wave function. The complete active space SCF - multireference configuration-interaction (CASSCF-MRCI) procedure gives excellent agreement with the FCI potentials, especially when corrected with a multi-reference analog of the Davidson correction.

Bauschlicher, C. W., Jr.↗

NASA NTRS1971

Thermal modeling of a cryogenic turbopump for space shuttle applications.

Thermal modeling of a cryogenic pump and a hot-gas turbine in a turbopump assembly proposed for the Space Shuttle is described in this paper. A model, developed by identifying the heat-transfer regimes and incorporating their dependencies into a turbopump system model, included heat transfer for two-phase cryogen, hot-gas (200 R) impingement on turbine blades, gas impingement on rotating disks and parallel plate fluid flow. The ?thermal analyzer' program employed to develop this model was the TRW Systems Improved Numerical Differencing Analyzer (SINDA). This program uses finite differencing with lumped parameter representation for each node. Also discussed are model development, simulations of turbopump startup/shutdown operations, and the effects of varying turbopump parameters on the thermal performance.

Knowles, P. J.↗