- Abstract:
-
Calculations of spectra for the excitation of the van der Waals modes in the weakly bound complexes H2HF, D2HF, and H2DF are reported. An ab initio potential energy surface has been computed using the coupled electron pair approximation with a large basis set. The rovibrational bound states for the complexes are calculated using a variational method. A self-consistent field approach is used to optimize the basis sets for bending and stretching motion in the van der Waals complex. The calculat...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1063/1.458976
-
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- Journal:
- JOURNAL OF CHEMICAL PHYSICS
- Volume:
- 93
- Issue:
- 9
- Pages:
- 6334-6349
- Publication date:
- 1990-11-01
- DOI:
- ISSN:
-
0021-9606
- URN:
-
uuid:3b6b2401-6da6-44cc-b86e-5da6d9f6403c
- Source identifiers:
-
52853
- Local pid:
- pubs:52853
- Language:
- English
- Copyright date:
- 1990
Journal article
CALCULATION OF VANDERWAALS SPECTRA FOR H2HF, D2HF, AND H2DF
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