Zobrazeno 1 - 10
of 17
pro vyhledávání: '"I. P. Hamilton"'
Autor:
J. M. Parker, J. L. Brown, N. T. Hobbs, N. P. Boisseau, D. Letitiya, I. Douglas-Hamilton, G. Wittemyer
Publikováno v:
Communications Biology, Vol 5, Iss 1, Pp 1-9 (2022)
Remaining with the family group may reduce long-term stress effects in orphaned African elephants.
Externí odkaz:
https://doaj.org/article/7ec13f5bd5b146a3a89f5eb3d430db37
Publikováno v:
The Journal of Chemical Physics. 115:5883-5890
The complex of HF2− and H2O is studied using B3LYP, MP2, and QCISD methods. Energetics, geometries, and vibrational frequencies of the equilibrium structure and two transition states are calculated using 6-311++G(d,p), 6-311++G(2d,2p), and 6-311++G
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::37cda61d6de6fe313505ecd2eed0cca4
https://doi.org/10.1063/1.1398094
https://doi.org/10.1063/1.1398094
Publikováno v:
Analytical Chemistry. 69:78-90
Various methods have been proposed for smoothing and denoising data sets, but a distinction is seldom made between the two procedures. Here, we distinguish between them in the signal domain and its transformed domain. Smoothing removes components (of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2cf0b55fef2e4f08a18739bd14e5cdf5
https://doi.org/10.1021/ac960638m
https://doi.org/10.1021/ac960638m
Publikováno v:
The Journal of Chemical Physics. 103:9705-9712
Using a recently reported global potential energy surface, we calculate all vibrational levels of the HF−2 anion up to the dissociation threshold. The equilibrium geometry of the bifluoride anion is linear with the H atom between the F atoms. The v
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34b8cd3152cf2a7e3fdd18c3cdfcdcc0
https://doi.org/10.1063/1.469933
https://doi.org/10.1063/1.469933
Autor:
I. P. Hamilton, V. J. Barclay
Publikováno v:
The Journal of Chemical Physics. 103:2834-2838
Fermi resonance complicates the vibrational spectrum of the hydroperoxyl radical, HO2. Using a recent three‐dimensional potential energy surface, we calculate vibrational wave functions for H–16O–16O and H–18O–18O. We identify low‐lying F
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4dad782d242fc881e7485dee3a1fa3e9
https://doi.org/10.1063/1.470519
https://doi.org/10.1063/1.470519
Publikováno v:
The Journal of Chemical Physics. 99:9709-9719
The 30 lowest vibrational energy levels are calculated for the X 3B1 and a 1A1 states of CH2 and NH+2 for various potential energy surfaces. We include a new surface for the NH+2 triplet state, with predicted fundamentals ν1=3059, ν2=845, and ν3=3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cbfe55b61b76fac2e17f17cb4358e6f5
https://doi.org/10.1063/1.465453
https://doi.org/10.1063/1.465453
Publikováno v:
Journal of Molecular Spectroscopy. 155:44-54
Walch and Duchovic [J. Chem. Phys.94, 7068–7075 (1991)] recently carried out complete active space SCF and externally contracted configuration interaction (CASSCF-CCI) ab initio calculations to determine the potential energy surface of the X 2 A″
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d788a0276a79db3af2e5d9481db9c896
https://doi.org/10.1016/0022-2852(92)90547-2
https://doi.org/10.1016/0022-2852(92)90547-2
Ro-vibrational levels for HF2+: The effect of rotation on vibrational splittings for proton transfer
Publikováno v:
The Journal of Chemical Physics. 113:7273-7275
Ro-vibrational energy levels of HF2+ are computed to study the effect of rotation on tunneling splittings for proton transfer. The effect of rotation is small but systematic. Numerically exact results are tabulated and trends are discussed in terms o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e65778e8839b39d8de1ee594bb0dcb07
https://doi.org/10.1063/1.1313540
https://doi.org/10.1063/1.1313540
Autor:
I. P. Hamilton, L. Liu
Publikováno v:
The Journal of Chemical Physics. 93:5616-5620
The thermal dissociation of diatomics in inert gases has been the subject of numerous experimental and theoretical studies. There is excellent agreement between the measured and calculated bimolecular rate constants for H2, and this has become a test
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8f9ea9f954b47661b727518cb1d15805
https://doi.org/10.1063/1.459632
https://doi.org/10.1063/1.459632
Publikováno v:
The Journal of Chemical Physics. 92:2440-2449
Multireference configuration interaction calculations have been carried out on the ground electronic state of the fluoronium ion FH+2 . Both local (expansion about equilibrium geometry) and global (expansion about linear equidistant geometry) surface
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9b6ce1220967c7a0584cca6d39808e8e
https://doi.org/10.1063/1.458566
https://doi.org/10.1063/1.458566