Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra
Research output: Contribution to journal › Research article › Contributed › peer-review
Contributors
Abstract
The recently introduced mixed time-averaging semiclassical initial value representation of the molecular dynamics method for spectroscopic calculations [M. Buchholz, F. Grossmann, and M. Ceotto, J. Chem. Phys. 144, 094102 (2016)] is applied to systems with up to 61 dimensions, ruled by a condensed phase Caldeira-Leggett model potential. By calculating the ground state as well as the first few excited states of the system Morse oscillator, changes of both the harmonic frequency and the anharmonicity are determined. The method faithfully reproduces blueshift and redshift effects and the importance of the counter term, as previously suggested by other methods. Different from previous methods, the present semiclassical method does not take advantage of the specific form of the potential and it can represent a practical tool that opens the route to direct ab initio semiclassical simulation of condensed phase systems. Published by AIP Publishing.
Details
Original language | English |
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Article number | 164110 |
Number of pages | 11 |
Journal | Journal of Chemical Physics |
Volume | 147 |
Issue number | 16 |
Publication status | Published - 28 Oct 2017 |
Peer-reviewed | Yes |
External IDs
Scopus | 85032572273 |
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Keywords
Keywords
- VALUE SERIES REPRESENTATION, THERMAL RATE CONSTANTS, HYBRID APPROACH, PATH-INTEGRALS, PHASE-SPACE, QUANTUM, DYNAMICS, ABSORPTION, SYSTEMS, I-2