eckart vectors (Galbraith Laboratories Inc)
90
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Galbraith Laboratories Inc
eckart vectors
Eckart Vectors, supplied by Galbraith Laboratories Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/eckart+vectors/eckart+vectors/pm40053322-542-9-7
Average 90 stars, based on 1 article reviews
Eckart Vectors, supplied by Galbraith Laboratories Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/eckart+vectors/eckart+vectors/pm40053322-542-9-7
Average 90 stars, based on 1 article reviews
eckart vectors - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Isotope Effects on Ground and Excited States of Ethyl Cation, H + (C 2 H 4 ). Article Snippet: The structure and spectra of ethyl cation, H(C2H4), and its deuterated analogues are investigated using diffusion Monte Carlo (DMC).. These calculations all show that the ground state wave function for H(C2H4) is localized near the minimum energy configuration in which the excess proton is in a bridging configuration, although the amplitude of the vibrational motions of the bridging proton is large.. Deuteration of the bridging proton reduces the amplitude of this motion, while deuteration of only the ethylenic hydrogen atoms in H(C2D4) has little effect on the amplitude of the motion of the bridging proton. Article Title: Role of Torsion-Vibration Coupling in the Overtone Spectrum and Vibrationally Mediated Photochemistry of CH 3 OOH and HOOH. Article Snippet: The yield of vibrationally excited OH fragments resulting from the vibrationally mediated photodissociation of methyl hydroperoxide (CH3OOH) excited in the vicinity of its 2νOH and 3νOH stretching overtones is compared with that resulting from excitation of the molecule to states with three quanta in the CH stretches and to the state with two quanta in the OH stretch and one in the OOH bend (2νOH + νOOH).. We find that the OH fragment vibrational state distribution depends strongly on the vibrational state of CH3OOH prior to photodissociation.. Specifically, dissociation from the CH stretch overtones and the stretch/bend combination band involving the OH stretch and OOH bend produced significantly less vibrationally excited OH fragments compared to that produced following excitation of CH3OOH to an overtone in the OH stretch. Article Title: Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning. Article Snippet: 1935, 47, 552−558. (60) Article Title: IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns. Article Snippet: 1935, 47, 552−558. (34) Article Title: Exploring Expansions of the Potential and Dipole Surfaces Used for Vibrational Perturbation Theory. Article Snippet: A scheme for evaluating expansions of the potential and dipole moment surfaces for vibrational perturbation theory is described.. The approach is based on numerical differentiation of the Hessian in the coordinates of interest.. It is shown that performing these calculations in internal coordinates generates expansions that are transferable among isotopologues of the molecule of interest. Article Title: Evaluation of Infrared Intensities Using Diffusion Monte Carlo. Article Snippet: Approaches for evaluating excited state wave functions and energies using diffusion Monte Carlo (DMC) with guiding functions (guided DMC) are discussed.. For this work, the guiding functions are functions of a subset of the 3N − 6 coordinates that are needed to describe the structure of the molecule of interest.. The DMC wave functions are used to evaluate intensities using two approaches. Article Title: Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation Article Snippet: J. D. Louck, H. Article Title: Using Diffusion Monte Carlo Wave Functions to Analyze the Vibrational Spectra of H 7 O 3 + and H 9 O 4 . Article Snippet: An approach for evaluating spectra from ground state probability amplitudes (GSPA) obtained from diffusion Monte Carlo (DMC) simulations is extended to improve the description of excited state energies and allow for coupling among vibrational excited states.. This approach is applied to studies of the protonated water trimer and tetramer, and their deuterated analogs.. These ions provide models for solvated hydronium, and analysis of these spectra provides insights into spectral signatures of proton transfer in aqueous environments. |