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Title: The noncovalent interaction between water and the 3 P ground state of the oxygen atom*

Journal Article · · Molecular Physics
ORCiD logo [1]; ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Department of Chemistry and Center for Computational Quantum Chemistry, University of Georgia, Athens, GA, USA
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Not provided.

Research Organization:
Univ. of Florida, Gainesville, FL (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0018164
OSTI ID:
1979187
Journal Information:
Molecular Physics, Journal Name: Molecular Physics; ISSN 0026-8976
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English

References (36)

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Determination of the Rate Constant for the OH(X 2 Π) + OH(X 2 Π) → O( 3 P) + H 2 O Reaction over the Temperature Range 293−373 K † journal May 2007
On the role of hydroxyl radicals in the self-cleansing capacity of the troposphere journal January 2004
Mechanism of O(3P) Formation from a Hydroxyl Radical Pair in Aqueous Solution journal September 2015
Comparing Reaction Routes for 3 (RO···OR′) Intermediates Formed in Peroxy Radical Self- and Cross-Reactions journal September 2020
Understanding and Representing the Distinct Kinetics Induced by Reactive Collisions of Rovibrationally Excited Ephemeral Complexes across Reactive Collider Mole Fractions and Pressures journal December 2020
Mode specific dynamics in bond selective reaction O′( 3 P) + HOD → O′H + OD/O′D + OH journal August 2018
A Full-Dimensional Potential Energy Surface and Dynamics of the Multichannel Reaction between H and HO2 journal February 2021
Severe effects of long-term drought on calcareous grassland seed banks journal February 2018
A new ab initio based global HOOH(1 3 A″) potential energy surface for the O( 3 P) + H 2 O(X 1 A 1 ) ↔ OH(X 2 Π) + OH(X 2 Π) reaction journal May 2013
Ab Initio Thermal Rate Calculations of HO + HO = O( 3 P) + H 2 O Reaction and Isotopologues journal February 2013
An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H 2 O 2 journal January 2016
HEAT: High accuracy extrapolated ab initio thermochemistry journal December 2004
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification journal August 2006
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview journal March 2008
The heat of formation of NCO journal September 1993
In pursuit of the ab initio limit for conformational energy prototypes journal June 1998
Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers journal June 2004
Many – Body Methods in Chemistry and Physics book January 2009
Why CCSD(T) works: a different perspective journal December 1997
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability journal June 2017
The MRCC program system: Accurate quantum chemistry from water to proteins journal February 2020
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Sources of error in electronic structure calculations on small chemical systems journal February 2006
Basis-set convergence of correlated calculations on water journal June 1997
The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH 2 and other molecular effects journal April 1986
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions journal May 1992
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets journal January 2001
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon journal September 1995
The Molpro quantum chemistry package journal April 2020
A precise solution of the rotation bending Schrödinger equation for a triatomic molecule with application to the water molecule journal January 1979
Molden: a pre- and post-processing program for molecular and electronic structures* journal February 2000
Dipole moment of water from Stark measurements of H 2 O, HDO, and D 2 O journal September 1973
The Water Dipole Moment in Water Clusters journal February 1997
Sequential Capture of O(3P) and HCN by Helium Nanodroplets: Infrared Spectroscopy and ab Initio Computations of the 3Σ O–HCN Complex journal December 2017

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