ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The barrier to predissociation of the first excited states of NH3 (3s1,3 A″2) is computed from a truncated first-order wave function using the iterative natural orbital method. The results show that the barrier is lower than when calculated with RHF and the CI wave functions, where single and double replacements to a truncated virtual space are carried out. These findings are used to interpret experimental data.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560190517
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