Isotope Effects on Ground and Excited States of Ethyl Cation, H + (C 2 H 4 )

Moonkaen, Pattarapon; Finney, Jacob M.; McCoy, Anne B.

doi:10.1021/acs.jpca.2c07334

Isotope Effects on Ground and Excited States of Ethyl Cation, H ⁺ (C ₂ H ₄ )

Journal Article · 27 January 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.2c07334· OSTI ID:2422988

Moonkaen, Pattarapon ^[1]; Finney, Jacob M. ^[1]; ^[1]

Department of Chemistry, University of Washington, Seattle, Washington 98195, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 2422988

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 5 Vol. 127; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (40)

CH₅⁺: Chemistry's Chameleon Unmasked Thompson, Keiran C.; Crittenden, Deborah L.; Jordan, Meredith J. T. Journal of the American Chemical Society, Vol. 127, Issue 13 https://doi.org/10.1021/ja0482280	journal	March 2005
MP2-R12 calculations on the relative stability of carbocations Klopper, Wim.; Kutzelnigg, Werner. The Journal of Physical Chemistry, Vol. 94, Issue 14 https://doi.org/10.1021/j100377a040	journal	July 1990
Electronic structure of carbonium ions. Methyl and ethyl cations Williams, James E.; Buss, Volker; Allen, Leland C. Journal of the American Chemical Society, Vol. 93, Issue 25 https://doi.org/10.1021/ja00754a029	journal	December 1971
Eckart vectors, Eckart frames, and polyatomic molecules Louck, James D.; Galbraith, Harold W. Reviews of Modern Physics, Vol. 48, Issue 1 https://doi.org/10.1103/RevModPhys.48.69	journal	January 1976
Structure and spectroscopy of NenSH (Ã 2Σ+) complexes using adiabatic diffusion Monte Carlo (ADMC) Lee, Hee-Seung; Herbert, John M.; McCoy, Anne B. The Journal of Chemical Physics, Vol. 111, Issue 20 https://doi.org/10.1063/1.479834	journal	November 1999
Quantum Monte Carlo studies of vibrational states in molecules and clusters Suhm, Martin A.; Watts, Robert O. Physics Reports, Vol. 204, Issue 4 https://doi.org/10.1016/0370-1573(91)90136-A	journal	June 1991
Ab Initio Diffusion Monte Carlo Calculations of the Quantum Behavior of CH ₅ ⁺ in Full Dimensionality McCoy, Anne B.; Braams, Bastiaan J.; Brown, Alex The Journal of Physical Chemistry A, Vol. 108, Issue 23 https://doi.org/10.1021/jp0487096	journal	May 2004
Spectral signatures of proton delocalization in H ⁺ (H ₂ O) _n=1−4 ions Dzugan, Laura C.; DiRisio, Ryan J.; Madison, Lindsey R. Faraday Discussions, Vol. 212 https://doi.org/10.1039/C8FD00120K	journal	January 2018
The vibrational predissociation spectra of the H5O2+∙RGn(RG=Ar,Ne) clusters: Correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion Hammer, Nathan I.; Diken, Eric G.; Roscioli, Joseph R. The Journal of Chemical Physics, Vol. 122, Issue 24 https://doi.org/10.1063/1.1927522	journal	June 2005
Quantum Monte Carlo simulation of intermolecular excited vibrational states in the cage water hexamer Severson, Mark W.; Buch, Victoria The Journal of Chemical Physics, Vol. 111, Issue 24 https://doi.org/10.1063/1.480451	journal	December 1999
Understanding hydrogen scrambling and infrared spectrum of bare CH ₅ ⁺ based on ab initio simulations Kumar P., Padma; Marx, Dominik Phys. Chem. Chem. Phys., Vol. 8, Issue 5 https://doi.org/10.1039/B513089C	journal	January 2006
A random‐walk simulation of the Schrödinger equation: H ⁺ ₃ Anderson, James B. The Journal of Chemical Physics, Vol. 63, Issue 4 https://doi.org/10.1063/1.431514	journal	August 1975
Generating Spectra from Ground-State Wave Functions: Unraveling Anharmonic Effects in the OH ⁻ ·H ₂ O Vibrational Predissociation Spectrum ^† McCoy, Anne B.; Diken, Eric G.; Johnson, Mark A. The Journal of Physical Chemistry A, Vol. 113, Issue 26 https://doi.org/10.1021/jp811352c	journal	July 2009
Argon Predissociation Spectroscopy of the OH ^- ·H ₂ O and Cl ^- ·H ₂ O Complexes in the 1000−1900 cm ^-1 Region: Intramolecular Bending Transitions and the Search for the Shared-Proton Fundamental in the Hydroxide Monohydrate Diken, Eric G.; Headrick, Jeffrey M.; Roscioli, Joseph R. The Journal of Physical Chemistry A, Vol. 109, Issue 4 https://doi.org/10.1021/jp045612a	journal	February 2005
Unraveling Anharmonic Effects in the Vibrational Predissociation Spectra of H ₅ O ₂ ⁺ and Its Deuterated Analogues Guasco, Timothy L.; Johnson, Mark A.; McCoy, Anne B. The Journal of Physical Chemistry A, Vol. 115, Issue 23 https://doi.org/10.1021/jp109999b	journal	June 2011
IR Spectrum of the Ethyl Cation: Evidence for the Nonclassical Structure Andrei, Horia‐Sorin; Solcà, Nicola; Dopfer, Otto Angewandte Chemie International Edition, Vol. 47, Issue 2 https://doi.org/10.1002/anie.200704163	journal	December 2007
Argon predissociation infrared spectroscopy of the hydroxide–water complex (OH−·H2O) Price, Erica A.; Robertson, William H.; Diken, Eric G. Chemical Physics Letters, Vol. 366, Issue 3-4 https://doi.org/10.1016/S0009-2614(02)01585-3	journal	December 2002
Theoretical studies of the vibrational states of Ne2SH and Ne2OH (Ã 2Σ+) Lee, Hee-Seung; McCoy, Anne B. The Journal of Chemical Physics, Vol. 116, Issue 22 https://doi.org/10.1063/1.1471238	journal	June 2002
Fast Near Ab Initio Potential Energy Surfaces Using Machine Learning Lu, Fenris; Cheng, Lixue; DiRisio, Ryan J. The Journal of Physical Chemistry A, Vol. 126, Issue 25 https://doi.org/10.1021/acs.jpca.2c02243	journal	June 2022
Potential energy surface and MULTIMODE vibrational analysis of C2H3+ Sharma, Amit R.; Wu, Jiayan; Braams, Bastiaan J. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2402169	journal	December 2006
Infrared spectroscopy of protonated ethylene: The nature of proton binding in the non-classical structure Ricks, Allen M.; Douberly, Gary E.; Schleyer, Paul v. R. Chemical Physics Letters, Vol. 480, Issue 1-3 https://doi.org/10.1016/j.cplett.2009.08.063	journal	September 2009
Quantum chemistry by random walk. H ² P , H ⁺ ₃ D _{3 h} ¹ A ′ ₁ , H ₂ ³ Σ ⁺ _u , H ₄ ¹ Σ ⁺ _g , Be ¹ S Anderson, James B. The Journal of Chemical Physics, Vol. 65, Issue 10 https://doi.org/10.1063/1.432868	journal	November 1976
Computational molecular spectroscopy Barone, Vincenzo; Alessandrini, Silvia; Biczysko, Malgorzata Nature Reviews Methods Primers, Vol. 1, Issue 1 https://doi.org/10.1038/s43586-021-00034-1	journal	May 2021
Proton relays in anomalous carbocations dictate spectroscopy, stability, and mechanisms: case studies on C₂H₅⁺and C₃H₃⁺ Sager, LeeAnn M.; Iyengar, Srinivasan S. Phys. Chem. Chem. Phys., Vol. 19, Issue 40 https://doi.org/10.1039/C7CP05577C	journal	January 2017
A Grotthuss-like proton shuttle in the anomalous C₂H₃⁺carbocation: energetic and vibrational properties for isotopologues Li, Junjie; Pacheco, Alexander B.; Raghavachari, Krishnan Physical Chemistry Chemical Physics, Vol. 18, Issue 42 https://doi.org/10.1039/C6CP04450F	journal	January 2016
Infrared Laser Spectroscopy of Mass-Selected Carbocations Duncan, Michael A. The Journal of Physical Chemistry A, Vol. 116, Issue 47 https://doi.org/10.1021/jp309037d	journal	November 2012
Monte Carlo algorithms for expectation values of coordinate operators Barnett, R. N.; Reynolds, P. J.; Lester, W. A. Journal of Computational Physics, Vol. 96, Issue 2 https://doi.org/10.1016/0021-9991(91)90236-E	journal	October 1991
Diffusion Monte Carlo Approaches for Evaluating Rotationally Excited States of Symmetric Top Molecules: Application to H ₃ O ⁺ and D ₃ O ⁺ Petit, Andrew S.; McCoy, Anne B. The Journal of Physical Chemistry A, Vol. 113, Issue 45 https://doi.org/10.1021/jp905098k	journal	August 2009
Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules DiRisio, Ryan J.; Finney, Jacob M.; McCoy, Anne B. WIREs Computational Molecular Science, Vol. 12, Issue 6 https://doi.org/10.1002/wcms.1615	journal	March 2022
Some Studies Concerning Rotating Axes and Polyatomic Molecules Eckart, Carl Physical Review, Vol. 47, Issue 7 https://doi.org/10.1103/PhysRev.47.552	journal	April 1935
Ground and excited states of the complex of CO with water: A diffusion Monte Carlo study Sandler, P.; Buch, V.; Sadlej, J. The Journal of Chemical Physics, Vol. 105, Issue 23 https://doi.org/10.1063/1.472967	journal	December 1996
Structure of ethyl(1+) ion at low vibrational energies Vorachek, J. H.; Meisels, G. G.; Geanangel, R. A. Journal of the American Chemical Society, Vol. 95, Issue 12 https://doi.org/10.1021/ja00793a059	journal	June 1973
Experimental ground-state combination differences of CH ₅ ⁺ Asvany, Oskar; Yamada, Koichi M. T.; Brünken, Sandra Science, Vol. 347, Issue 6228 https://doi.org/10.1126/science.aaa3304	journal	March 2015
Adiabatic diffusion Monte Carlo approaches for studies of ground and excited state properties of van der Waals complexes Lee, Hee-Seung; Herbert, John M.; McCoy, Anne B. The Journal of Chemical Physics, Vol. 110, Issue 12 https://doi.org/10.1063/1.478444	journal	March 1999
Diffusion Monte Carlo in Internal Coordinates Petit, Andrew S.; McCoy, Anne B. The Journal of Physical Chemistry A, Vol. 117, Issue 32 https://doi.org/10.1021/jp312710u	journal	March 2013
Investigation of the Structure and Spectroscopy of H ₅ ⁺ Using Diffusion Monte Carlo Lin, Zhou; McCoy, Anne B. The Journal of Physical Chemistry A, Vol. 117, Issue 46 https://doi.org/10.1021/jp4014652	journal	May 2013
Evidence of anharmonicity in the vibrational spectrum of protonated ethylene McCoy, Anne B.; Duncan, Michael A. Journal of Molecular Spectroscopy, Vol. 389 https://doi.org/10.1016/j.jms.2022.111704	journal	September 2022
An H/D Isotopic Substitution Study of the H ₅ O ₂ ⁺ ·Ar Vibrational Predissociation Spectra: Exploring the Putative Role of Fermi Resonances in the Bridging Proton Fundamentals ^† McCunn, Laura R.; Roscioli, Joseph R.; Johnson, Mark A. The Journal of Physical Chemistry B, Vol. 112, Issue 2 https://doi.org/10.1021/jp075289m	journal	January 2008
CH5+: The Infrared Spectrum Observed White, E. T. Science, Vol. 284, Issue 5411 https://doi.org/10.1126/science.284.5411.135	journal	April 1999
Diffusion Monte Carlo approaches for investigating the structure and vibrational spectra of fluxional systems McCoy, Anne B. International Reviews in Physical Chemistry, Vol. 25, Issue 1-2 https://doi.org/10.1080/01442350600679347	journal	January 2006

Similar Records

AXIAL ELECTRON DENSITY OF H$sup +$$sub 2$ IN THE GROUND STATE AND IN EXCITED STATES

Journal Article · 1964 · Z. Physik. Chem. (Leipzig) · OSTI ID:4581980

GROUND STATE OF H$sub 2$$sup -$

Journal Article · 1966 · Proc. Phys. Soc. (London) · OSTI ID:4510973

Charge-transfer reactions of ground-state C sup + ( sup 2 P) and metastable-state C sup + ( sup 4 P) ions with H sub 2 molecules

Journal Article · 1990 · Physical Review, A (General Physics); (USA) · OSTI ID:6916719

Related Subjects

Chemistry
Physics

Isotope Effects on Ground and Excited States of Ethyl Cation, H + (C 2 H 4 )

Citation Formats

References (40)

Similar Records

Related Subjects

Isotope Effects on Ground and Excited States of Ethyl Cation, H ⁺ (C ₂ H ₄ )