Fundamental absorption frequencies and mean structures at vibrational ground state from quasi-classical direct ab initio MD: Triatomic molecule
Chemical Physics Letters Volume 452 Issue 4-6
Page 315-320
published_at 2008-02-11
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| File | |
| Title ( eng ) |
Fundamental absorption frequencies and mean structures at vibrational ground state from quasi-classical direct ab initio MD: Triatomic molecule
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| Creator |
Yamada Tomonori
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| Source Title |
Chemical Physics Letters
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| Volume | 452 |
| Issue | 4-6 |
| Start Page | 315 |
| End Page | 320 |
| Abstract |
The fundamental frequencies and the mean values of the internal coordinates are extracted from the trajectories of classical dynamics based on the relation between the classical and the quantum mechanical frequencies using quasi-classical direct ab initio molecular dynamics, where the oscillator amplitude is specified by setting the total energy equal to the harmonic vibrational energy. This method is applied to a triatomic molecule H2O. The harmonic frequencies, the fundamental absorption frequencies, and the mean structures are obtained in good agreement with experimentally observed values with the theoretical level of MP2 using the aug-cc-pVTZ basis set.
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| NDC |
Chemistry [ 430 ]
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| Language |
eng
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| Resource Type | journal article |
| Publisher |
Elsevier B.V.
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| Date of Issued | 2008-02-11 |
| Rights |
Copyright (c) 2007 Elsevier B.V.
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| Publish Type | Author’s Original |
| Access Rights | open access |
| Source Identifier |
[NCID] AA00602122
[ISSN] 0009-2614
[DOI] 10.1016/j.cplett.2007.12.055
[DOI] http://dx.doi.org/10.1016/j.cplett.2007.12.055
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