A Phase Space Approach to Vibrational Circular Dichroism
Fuente:
arXiv
Saved in:
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Preprint |
| Published: |
2024
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1866913357758464000 |
|---|---|
| author | Duston, Titouan Tao, Zhen Bian, Xuezhi Bhati, Mansi Rawlinson, Jonathan Littlejohn, Robert G. Pei, Zheng Shao, Yihan Subotnik, Joseph E. |
| author_facet | Duston, Titouan Tao, Zhen Bian, Xuezhi Bhati, Mansi Rawlinson, Jonathan Littlejohn, Robert G. Pei, Zheng Shao, Yihan Subotnik, Joseph E. |
| contents | We show empirically that a phase-space non-Born-Oppenheimer electronic Hamiltonian approach to quantum chemistry (where the electronic Hamiltonian is parameterized by both nuclear position and momentum, (H(R,P)) is both a practical and accurate means to recover vibrational circular dichroism spectra. We further hypothesize that such a phase space approach may lead to very new dynamical physics beyond spectroscopy circular dichroism, with potential implications for understanding chiral induced spin selectivity (CISS), noting that classical phase space approaches conserve the total nuclear plus electronic momentum, whereas classical Born-Oppenheimer approaches do not (they conserve only the nuclear momentum) |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_12404 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | A Phase Space Approach to Vibrational Circular Dichroism Duston, Titouan Tao, Zhen Bian, Xuezhi Bhati, Mansi Rawlinson, Jonathan Littlejohn, Robert G. Pei, Zheng Shao, Yihan Subotnik, Joseph E. Chemical Physics We show empirically that a phase-space non-Born-Oppenheimer electronic Hamiltonian approach to quantum chemistry (where the electronic Hamiltonian is parameterized by both nuclear position and momentum, (H(R,P)) is both a practical and accurate means to recover vibrational circular dichroism spectra. We further hypothesize that such a phase space approach may lead to very new dynamical physics beyond spectroscopy circular dichroism, with potential implications for understanding chiral induced spin selectivity (CISS), noting that classical phase space approaches conserve the total nuclear plus electronic momentum, whereas classical Born-Oppenheimer approaches do not (they conserve only the nuclear momentum) |
| title | A Phase Space Approach to Vibrational Circular Dichroism |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2405.12404 |