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Record Details

Record 35 of 3766
An Ab Initio Based Potential Energy Surface for Water
Author and Affiliation:
Partridge, Harry(NASA Ames Research Center, Moffett Field, CA United States)
Schwenke, David W.(NASA Ames Research Center, Moffett Field, CA United States)
Langhoff, Stephen R. [Technical Monitor]
Abstract: We report a new determination of the water potential energy surface. A high quality ab initio potential energy surface (PES) and dipole moment function of water have been computed. This PES is empirically adjusted to improve the agreement between the computed line positions and those from the HITRAN 92 data base. The adjustment is small, nonetheless including an estimate of core (oxygen 1s) electron correlation greatly improves the agreement with experiment. Of the 27,245 assigned transitions in the HITRAN 92 data base for H2(O-16), the overall root mean square (rms) deviation between the computed and observed line positions is 0.125/cm. However the deviations do not correspond to a normal distribution: 69% of the lines have errors less than 0.05/cm. Overall, the agreement between the line intensities computed in the present work and those contained in the data base is quite good, however there are a significant number of line strengths which differ greatly.
Publication Date: Jan 01, 1996
Document ID:
20020035539
(Acquired Apr 12, 2002)
Subject Category: ATOMIC AND MOLECULAR PHYSICS
Document Type: Preprint
Contract/Grant/Task Num: RTOP 242-80-01
Financial Sponsor: NASA Ames Research Center; Moffett Field, CA United States
Organization Source: NASA Ames Research Center; Moffett Field, CA United States
Description: 1p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: No Copyright
NASA Terms: POTENTIAL ENERGY; SURFACE WATER; DIPOLE MOMENTS; MEAN SQUARE VALUES; ROOT-MEAN-SQUARE ERRORS; DATA BASES; OXYGEN
Availability Source: Other Sources
Availability Notes: Abstract Only
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