Abstract
A projection method is described for elimination of spurious contributions to calculated cartesian force constants which give rise to non-zero frequencies for translational and rotational modes and which may cause errors in vibrational frequencies. Illustrative calculations for water monomer (in STO-3G) and water dimer (in 4-31G) are discussed. The preference for deuterium-bonded versus hydrogen-bonded isotopomeric water -dimer structures is demonstrated by calculations which satisfy the Teller-Redlich product rule provided that projected force constants are employed.
| Original language | English |
|---|---|
| Pages (from-to) | 275-284 |
| Number of pages | 10 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 94 |
| Issue number | 3-4 |
| DOIs | |
| Publication status | Published - 1 Jul 1983 |
Funding
The Council of the Royal Society is thanked for the award of a Pickering Research Fellowship.
ASJC Scopus subject areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry
Fingerprint
Dive into the research topics of 'Force-constant computations in cartesian coordinates. Elimination of translational and rotational contributions'. Together they form a unique fingerprint.Cite this
- APA
- Standard
- Harvard
- Vancouver
- Author
- BIBTEX
- RIS