Hydrogen intramolecular stretch redshift in the electrostatic environment of type ii clathrate hydrates from Schrödinger equation treatment
作者： Christian J. Burnham , Zdenek Futera , Zlatko Bacic , Niall J. English
DOI: 10.3390/APP10238504
关键词: Chemical physics 、 Schrödinger equation 、 Clathrate hydrate 、 Hydrogen 、 Redshift 、 Materials science 、 Electric field 、 Intramolecular force
摘要:
sci-hub.st 参考文章(72)
Niall English, Structural Properties of Liquid Water and Ice Ih from Ab-Initio Molecular Dynamics with a Non-Local Correlation Functional Energies. ,vol. 8, pp. 9383- 9391 ,(2015) , 10.3390/EN8099383
Timothy J. H. Hele, Michael J. Willatt, Andrea Muolo, Stuart C. Althorpe, Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics arXiv: Chemical Physics. ,(2015) , 10.1063/1.4921234
Thuat T. Trinh, Magnus H. Waage, Titus S. van Erp, Signe Kjelstrup, Low barriers for hydrogen diffusion in sII clathrate Physical Chemistry Chemical Physics. ,vol. 17, pp. 13808- 13812 ,(2015) , 10.1039/C5CP01713K
Álvaro Valdés, Geert-Jan Kroes, Theoretical Investigation of Two H2 Molecules Inside the Cages of the Structure H Clathrate Hydrate Journal of Physical Chemistry C. ,vol. 116, pp. 21664- 21672 ,(2012) , 10.1021/JP305742E
Alessandra Giannasi, Milva Celli, Lorenzo Ulivi, Marco Zoppi, Low temperature Raman spectra of hydrogen in simple and binary clathrate hydrates. Journal of Chemical Physics. ,vol. 129, pp. 084705- 084705 ,(2008) , 10.1063/1.2971185
Minzhong Xu, Francesco Sebastianelli, Zlatko Bačić, Quantum dynamics of H2, D2, and HD in the small dodecahedral cage of clathrate hydrate: Evaluating H2-water nanocage interaction potentials by comparison of theory with inelastic neutron scattering experiments The Journal of Chemical Physics. ,vol. 128, pp. 244715- 244715 ,(2008) , 10.1063/1.2945895
Stuart C. Althorpe, Timothy J. H. Hele, Michael J. Willatt, Andrea Muolo, Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics" Journal of Chemical Physics. ,vol. 142, pp. 134103- 134103 ,(2015) , 10.1063/1.4916311
Milva Celli, Anna Powers, Daniele Colognesi, Minzhong Xu, Zlatko Bačić, Lorenzo Ulivi, Experimental inelastic neutron scattering spectrum of hydrogen hexagonal clathrate-hydrate compared with rigorous quantum simulations Journal of Chemical Physics. ,vol. 139, pp. 164507- 164507 ,(2013) , 10.1063/1.4826451
Minzhong Xu, Yael S. Elmatad, Francesco Sebastianelli, Jules W. Moskowitz, Zlatko Bačić, Hydrogen molecule in the small dodecahedral cage of a clathrate hydrate: quantum five-dimensional calculations of the coupled translation-rotation eigenstates. Journal of Physical Chemistry B. ,vol. 110, pp. 24806- 24811 ,(2006) , 10.1021/JP066437W
Marcel H.F. Sluiter, Hitoshi Adachi, Rodion V. Belosludov, Vladimir R. Belosludov, Yoshiyuki Kawazoe, Ab Initio Study of Hydrogen Storage in Hydrogen Hydrate Clathrates Materials Transactions. ,vol. 45, pp. 1452- 1454 ,(2004) , 10.2320/MATERTRANS.45.1452