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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3844

Title: AN ACCURATE ABINITIO QUARTIC FORCE-FIELD FOR AMMONIA
Authors: MARTIN, Jan
LEE, TJ
TAYLOR, PR
Issue Date: 1992
Publisher: AMER INST PHYSICS
Citation: JOURNAL OF CHEMICAL PHYSICS, 97(11). p. 8361-8371
Abstract: The quartic force field of ammonia is computed using basis sets of spdf/spd and spdfg/spdf quality and an augmented coupled cluster method. After correcting for Fermi resonance, the computed fundamentals and nu4 overtones agree on average to better than 3 cm-1 with the experimental ones except for nu2. The discrepancy for nu2 is principally due to higher-order anharmonicity effects. The computed omega1, omega3, and omega4 confirm the recent experimental determination by Lehmann and Coy but are associated with smaller error bars. The discrepancy between the computed and experimental omega2 is far outside the expected error range, which is also attributed to higher-order anharmonicity effects not accounted for in the experimental determination. Spectroscopic constants are predicted for a number of symmetric and asymmetric top isotopomers of NH3.
Notes: LIMBURGS UNIV CENTRUM,DEPT SBG,B-3610 DIEPENBEEK,BELGIUM. UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM. ELORET INST,PALO ALTO,CA 94303.MARTIN, JML, NASA,AMES RES CTR,MAIL STOP RTC 203-3,MOFFETT FIELD,CA 94035.
URI: http://hdl.handle.net/1942/3844
DOI: 10.1063/1.463406
ISI #: A1992KA70600051
ISSN: 0021-9606
Type: Journal Contribution
Appears in Collections: Research publications

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