Academic Journal
Blueshift and intramolecular tunneling of NH[sub 3] umbrella mode in [sup 4]He[sub n] clusters
| العنوان: | Blueshift and intramolecular tunneling of NH[sub 3] umbrella mode in [sup 4]He[sub n] clusters |
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| المؤلفون: | Viel, Alexandra, Whaley, K. Birgitta, Wheatley, Richard J. |
| المساهمون: | Physique des atomes, lasers, molécules et surfaces (PALMS), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), Kenneth S. Pitzer Center for Theoretical Chemistry, School of Chemistry, University of Nottingham, UK (UON) |
| المصدر: | ISSN: 0021-9606. |
| بيانات النشر: | HAL CCSD American Institute of Physics |
| سنة النشر: | 2007 |
| المجموعة: | Université de Rennes 1: Publications scientifiques (HAL) |
| مصطلحات موضوعية: | Quantum dynamics, Helium clusters, Quantum Monte Carlo, Spectroscopy, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry |
| الوصف: | International audience ; We present diffusion Monte Carlo calculations of the ground and first excited vibrational states of NH(3) (4)He(n) for n< or =40. We use the potential energy surface developed by one of us [M. P. Hodges and R. J. Wheatley, J. Chem. Phys. 114, 8836 (2001)], which includes the umbrella mode coordinate of NH(3). Using quantum Monte Carlo calculations of excited states, we show that this potential is able to reproduce qualitatively the experimentally observed effects of the helium environment, namely, a blueshift of the umbrella mode frequency and a reduction of the tunneling splittings in ground and first excited vibrational states of the molecule. These basic features are found to result regardless of whether dynamical approximations or exact calculations are employed. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | hal-00908202; https://hal.science/hal-00908202; https://hal.science/hal-00908202/document; https://hal.science/hal-00908202/file/1.2787004.pdf |
| DOI: | 10.1063/1.2787004 |
| الاتاحة: | https://hal.science/hal-00908202 https://hal.science/hal-00908202/document https://hal.science/hal-00908202/file/1.2787004.pdf https://doi.org/10.1063/1.2787004 |
| Rights: | info:eu-repo/semantics/OpenAccess |
| رقم الانضمام: | edsbas.CDF0A95B |
| قاعدة البيانات: | BASE |
| DOI: | 10.1063/1.2787004 |
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