Blueshift and intramolecular tunneling of NH3 umbrella mode in Hen4 clusters | Zendy

Alexandra Viel | Zendy; K. Birgitta Whaley | Zendy; Richard J. Wheatley | Zendy

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Blueshift and intramolecular tunneling of NH3 umbrella mode in Hen4 clusters

Author(s) -

Alexandra Viel,

K. Birgitta Whaley,

Richard J. Wheatley

Publication year - 2007

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.2787004

Subject(s) - excited state , blueshift , quantum tunnelling , diffusion monte carlo , quantum monte carlo , physics , potential energy surface , monte carlo method , intramolecular force , ground state , potential energy , atomic physics , chemistry , molecule , molecular physics , quantum mechanics , hybrid monte carlo , statistics , mathematics , markov chain monte carlo , optics , photoluminescence

International audienceWe 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

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