From Intermolecular Potentials to the Spectra of van der Waals Molecules, and Vice Versa

No abstract is available for this paper.

• Publication year

  1994

• Venue

  Chemical Reviews

• Publication date

  1994-11-01

• Fields of study

  Chemistry

• Identifiers
  DOI 10.1021/CR00031A009
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar

• No claims are published for this paper.

• No concepts are published for this paper.

• Statistical Mechanics

  2021cited by this paper
• Special Functions

  1996cited by this paper
• Dynamics of polyatomic Van der Waals complexes

  1991cited by this paper
• Lanczos algorithms for large symmetric eigenvalue computations

  1985cited by this paper
• Resonances in electron-molecule scattering, van der Waals complexes, and reactive chemical dynamics

  1984cited by this paper
• Angular momentum in quantum physics

  1981cited by this paper
• The Symmetric Eigenvalue Problem

  1981cited by this paper
• Padé-type approximation and general orthogonal polynomials

  1980cited by this paper
• Intermolecular forces

  1978cited by this paper
• Book Reviews: Group Theory. And Its Application to the Quantum Mechanics of Atomic Spectra

  1959cited by this paper
• Molecular Spectra and Molecular Structure

  year unknowncited by this paper
• A treatise on the analytical dynamics of particles and rigid bodies

  year unknowncited by this paper
• Photodissociation Dynamics

  year unknowncited by this paper

• Cross‐Section Measurements for Argon and Nitrogen Ions in Argon, Nitrogen, and Oxygen Neutrals

  2026cites this paper
• New six-dimensional ab initio potential energy surfaces and rovibrational spectra for the CO2–HF complex

  2025cites this paper
• A new six-dimensional ab initio potential energy surface and rovibrational spectra for the CO-CO2 complex.

  2025cites this paper
• Using an uncontracted inter-molecular basis to assess the convergence of contracted inter-molecular bases when computing the spectrum of H 2 O-CO

  2025cites this paper
• Intermolecular interactions probed by rotational dynamics in gas-phase clusters

  2024cites this paper
• A New Ab Initio Potential Energy Surface and Rovibrational Spectra for the CO-N2O Complex.

  2024cites this paper
• State-to-state rovibrational transition rates for CO2 in the bend mode in collisions with He atoms.

  2023cites this paper
• A minimal model of potential energy surface for <scp> H ₂ O </scp>  <scp>HCl</scp>

  2023cites this paper
• A new six-dimensional ab initio potential energy surface and rovibrational spectra for the N2-CO2 complex.

  2023cites this paper
• Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND3 + D2 system.

  2023cites this paper
• Ammonia dimer: extremely fluxional but still hydrogen bonded

  2022cites this paper
• Analysis of Radial Cross Sections of the Potential Energy of the Interacting О3–O2 Complex

  2022cites this paper
• Exploring the potential energy surface of interacting pairs of Ag dimers

  2022cites this paper
• Quantitative molecular simulations

  2022cites this paper
• The He-H3 + complex. I. Vibration-rotation-tunneling states and transition probabilities.

  2022cites this paper
• Multi-channel distorted-wave Born approximation for rovibrational transition rates in molecular collisions.

  2021cites this paper
• Vibrational spectroscopy of H2He+ and D2He+

  2021cites this paper
• An effective methodology to predict infrared spectra of van der Waals complexes: A case of Ar–CO complex

  2021cites this paper
• On the role of coupled-clusters' full triple and perturbative quadruple excitations on rovibrational spectra of van der Waals complexes

  2021cites this paper
• Ab initio study of the O3-N2 complex: Potential energy surface and rovibrational states.

  2021cites this paper
• Computational study of the rovibrational spectrum of H2O-HF

  2021cites this paper
• Potential Energy Surfaces for Water Interacting with Heteronuclear Diatomic Molecules: H2O–HF as a Case Study

  2021cites this paper
• A Minimal Model of Potential Energy Surface for the CO2 - CO System

  2021cites this paper
• H2O-CO and D2O-CO complexes: Intra- and intermolecular rovibrational states from full-dimensional and fully coupled quantum calculations.

  2020cites this paper
• Analytic intermolecular potential energy surface and first-principles prediction of the rotational profiles for a symmetric top ion-atom complex: A case study of H3O+-Ar.

  2020cites this paper
• A new six-dimensional ab intito potential energy surface and rovibrational spectra for the Ar–H2S complex

  2020cites this paper
• Imaging the onset of the resonance regime in low-energy NO-He collisions

  2020cites this paper
• Coriolis effects in the rovibrational structure of an atom-diatom dimer

  2020cites this paper
• Rotational-vibrational resonance states.

  2020cites this paper
• Explicitly correlated ab initio potential energy surface and predicted rovibrational spectra for H2O-N2 and D2O-N2 complexes.

  2020cites this paper
• Correlations in rotational energy transfer for NO-D2 inelastic collisions.

  2020cites this paper
• Vibrational Raman Shifts of Spin Isomer Combinations of Hydrogen Dimers and Isotopologues.

  2020cites this paper
• Weakly bound molecular dimers: Intramolecular vibrational fundamentals, overtones, and tunneling splittings from full-dimensional quantum calculations using compact contracted bases of intramolecular and low-energy rigid-monomer intermolecular eigenstates.

  2019cites this paper
• Full quantum calculation of the rovibrational states and intensities for a symmetric top-linear molecule dimer: Hamiltonian, basis set, and matrix elements.

  2019cites this paper
• Molecular Dynamics Simulations with ab Initio Force Fields: A Review of Case Studies on CH4, CCl4, CHF3, and CHCl3 Dimers

  2019cites this paper
• Quasi-one-dimensional ultracold rigid-rotor collisions: Reactive and nonreactive cases

  2019cites this paper
• Restricted basis set coupled-channel calculations on atom-molecule collisions in magnetic fields.

  2018cites this paper
• Atom-molecule collisions, spin relaxation, and sympathetic cooling in an ultracold spin-polarized Rb(S2)−SrF(Σ+2) mixture

  2018cites this paper
• Rovibrational laser jet-cooled spectroscopy of the NH3–Ar complex in the ν2 umbrella region of NH3: comparison between new infrared data and an ab initio calculated spectrum*

  2018cites this paper
• Compound-model morphed potential for the hydrogen bond HCN⋯HF

  2018cites this paper
• THE CONSTRUCTION OF AB INITIO‐BASED POTENTIAL ENERGY SURFACES

  2018cites this paper
• Using monomer vibrational wavefunctions to compute numerically exact (12D) rovibrational levels of water dimer.

  2018cites this paper
• 6.2 μm spectrum and 6-dimensional morphed potentials of OC-H2O

  2018cites this paper
• The spherical-harmonics representation for the interaction between diatomic molecules: The general case and applications to COCO and COHF

  2017cites this paper
• Ab initio potential energy surface and microwave spectra for the H2-HCCCN complex.

  2017cites this paper
• Theoretical study of HCN-water interaction: five dimensional potential energy surfaces.

  2017cites this paper
• Using monomer vibrational wavefunctions as contracted basis functions to compute rovibrational levels of an H2O-atom complex in full dimensionality.

  2017cites this paper
• Energetics and Predissociation Dynamics of Small Water, HCl, and Mixed HCl-Water Clusters.

  2016cites this paper
• Automated construction of potential energy surfaces

  2016cites this paper
• van der Waals potential energy surfaces from the exchange-hole dipole moment dispersion model

  2016cites this paper
• Does DFT-SAPT method provide spectroscopic accuracy?

  2015cites this paper
• A new ab initio potential energy surface and infrared spectra for the Ne–CS2 complex

  2015cites this paper
• The vibration-rotation-tunneling levels of N2-H2O and N2-D2O.

  2015cites this paper
• Quantum mechanical calculation of the collision-induced absorption spectra of N2-N2 with anisotropic interactions.

  2015cites this paper
• Rovibrational levels and wavefunctions of Cl(-)H2O.

  2014cites this paper
• Global ab initio potential energy surface for the O2((3)Σ(g)(-)) + N2((1)Σ(g)(-)) interaction. Applications to the collisional, spectroscopic, and thermodynamic properties of the complex.

  2014cites this paper
• Molecular electrostatics for probing hydrogen bonds, halogen bonds and lone pair-π interactions and design of receptors for lone pair bearing molecules

  2014cites this paper
• Non-covalent interactions between metal cations and molecular hydrogen: spectroscopic studies of M+–H2 complexes

  2013cites this paper
• Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO-H2 dimer and frequency shifts of CO in (para-H2)N N = 1-20 clusters.

  2013cites this paper
• A new six-dimensional potential energy surface for H2-N2O and its adiabatic-hindered-rotor treatment.

  2013cites this paper
• Computing rovibrational levels of polyatomic molecules with polyspherical coordinates and a contracted basis built with a K-independent vibrational primitive basis

  2013cites this paper
• Unraveling the internal dynamics of the benzene dimer: a combined theoretical and microwave spectroscopy study.

  2013cites this paper
• DYNAMICS OF CO IN AMORPHOUS WATER-ICE ENVIRONMENTS

  2013cites this paper
• Attaching molecular hydrogen to metal cations: perspectives from gas-phase infrared spectroscopy.

  2012cites this paper
• CMM-RS potential for characterization of the properties of the halogen-bonded OC-Cl2 complex, and a comparison with hydrogen-bonded OC-HCl.

  2012cites this paper
• Efficient method for quantum calculations of molecule-molecule scattering properties in a magnetic field.

  2012cites this paper
• Ab initio long-range interaction and adiabatic channel capture model for ultracold reactions between the KRb molecules.

  2012cites this paper
• Morphed intermolecular potential of OC:HCCH complex based on infrared quantum cascade laser spectroscopy

  2012cites this paper
• Intermolecular potential and rovibrational states of the H2O–D2 complex

  2012cites this paper
• An ab initio potential energy surface for the C2H2–N2 system

  2012cites this paper
• Intermolecular Potentials of the Carbon Tetrachloride and Trifluoromethane Dimers Calculated with Density Functional Theory

  2012cites this paper
• Overtone vibrational spectroscopy in H2-H2O complexes: a combined high level theoretical ab initio, dynamical and experimental study.

  2012cites this paper
• K-independent vibrational bases for systems with large amplitude motion

  2012cites this paper
• Studies of low-frequency intermolecular hydrogen-bonded vibrations using a continuous supersonic slit jet mid-infrared quantum cascade laser spectrometer

  2012cites this paper
• Computational study of the rovibrational spectrum of CO₂-CS₂.

  2012cites this paper
• Theoretical study of the rovibrational spectrum of H2O-H2.

  2011cites this paper
• The vibration–rotation–tunneling spectrum of the polar and T-shaped-N-in isomers of (NNO)2

  2011cites this paper
• Computing ro‐vibrational spectra of van der Waals molecules

  2011cites this paper
• Rovibrational states of the H2O-H2 complex: an ab initio calculation.

  2011cites this paper
• Morphing a vibrationally-complete ground state potential for the hydrogen bond OC-HF

  2011cites this paper
• Scattering resonances in slow NH3-He collisions.

  2011cites this paper
• An "adiabatic-hindered-rotor" treatment allows para-H(2) to be treated as if it were spherical.

  2010cites this paper
• Parallel methods for high-dimensional quantum dynamics

  2010cites this paper
• Molecular crystal global phase diagrams. III. Sufficient parameter space determination.

  2010cites this paper
• Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO2-H2.

  2010cites this paper
• Vibration-rotation-tunneling states of the benzene dimer: an ab initio study.

  2010cites this paper
• A new potential energy surface and predicted infrared spectra of the Ar-CO(2) van der Waals complex.

  2009cites this paper
• Interaction energies of dispersion-bound methane dimer from coupled cluster method at complete basis set limit

  2009cites this paper
• Applications de la Chimie Quantique à la Spectroscopie : Molécules, Complexes de Van der Waals, Molécules piégées

  2009influential citation
• A new potential energy surface and predicted infrared spectra of He-CO2: dependence on the antisymmetric stretch of CO2.

  2008cites this paper
• Photoelectron spectroscopy of the Cl(-)...H(2)D(2) anions: a model beyond the rotationless and Franck-Condon approximations.

  2008cites this paper
• Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach

  2008cites this paper
• Linewidths of C2H2 perturbed by H2: experiments and calculations from an ab initio potential.

  2008cites this paper
• The Na(+)-H(2) cation complex: Rotationally resolved infrared spectrum, potential energy surface, and rovibrational calculations.

  2007cites this paper
• Contribution of water dimer absorption to the millimeter and far infrared atmospheric water continuum.

  2007cites this paper
• Five-dimensional ab initio potential energy surface and predicted infrared spectra of H2-CO2 van der Waals complexes.

  2007cites this paper
• Potential energy surfaces and predicted infrared spectra for van der Waals complexes: dependence on one intramolecular vibrational coordinate

  2007cites this paper
• Dipole moment functions of X2-Y and X2-Y2 dimers

  2007cites this paper
• IR spectral density of H-bonds. Both intrinsic anharmonicity of the fast mode and the H-bond bridge. Part I: Anharmonic coupling parameter and temperature effects

  2007cites this paper
• Theory of Intermolecular Forces: an Introductory Account

  2007cites this paper