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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 33, 1977 - Issue 4
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Original Articles

Dispersion energy constants C6(A, B), dipole oscillator strength sums and refractivities for Li, N, O, H2, N2, O2, NH3, H2O, NO and N2O

G.D. Zeiss Department of Chemistry, University of Western Ontario, London, Ontario, Canada; Department of Chemistry, University of British Columbia, Vancouver, B.C., CanadaView further author information
&
William J. Meath Department of Chemistry, University of Western Ontario, London, Ontario, CanadaView further author information
Pages 1155-1176 | Received 04 Nov 1976, Published online: 22 Aug 2006

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Crossref
. 2002. Atomic and Molecular Photoabsorption. Atomic and Molecular Photoabsorption 318 342 .
Hossein Eslami, Farkhondeh Mozaffari & Ali Boushehri. (2001) Calculation of the second virial coefficient of nonspherical molecules: Revisited. International Journal of Thermal Sciences 40:11, pages 999-1010.
Crossref
Harry Partridge, James R. Stallcop & Eugene Levin. (2001) Potential energy curves and transport properties for the interaction of He with other ground-state atoms. The Journal of Chemical Physics 115:14, pages 6471-6488.
Crossref
Jeremy E. Monat, Rafał R. Toczyłowski & Sławomir M. Cybulski. (2001) Ab Initio Study of the CH 3 F···H 2 O Complex . The Journal of Physical Chemistry A 105:39, pages 9004-9013.
Crossref
James R. Stallcop, Harry Partridge & Eugene Levin. (2001) Effective potential energies and transport cross sections for atom-molecule interactions of nitrogen and oxygen. Physical Review A 64:4.
Crossref
Miroslav Medved’, Miroslav Urban, Vladimı́r Kellö & Geerd H.F. Diercksen. (2001) Accuracy assessment of the ROHF — CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN, and NO. Journal of Molecular Structure: THEOCHEM 547:1-3, pages 219-232.
Crossref
Peter Saalfrank. (2000) Manipulation of adsorbates with electric fields. The Journal of Chemical Physics 113:9, pages 3780-3791.
Crossref
A. Peña-Gallego, P. E. Abreu & A. J. C. Varandas. (2000) MRCI Calculation, Scaling of the External Correlation, and Modeling of Potential Energy Curves for HCl and OCl. The Journal of Physical Chemistry A 104:26, pages 6241-6246.
Crossref
A Görling, H.H Heinze & M Levy. (2000) Adiabatic perturbation theory for Van der Waals coefficients. Journal of Molecular Structure: THEOCHEM 501-502, pages 271-276.
Crossref
P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen & E. J. Baerends. (2000) Molecular calculations of excitation energies and (hyper)polarizabilities with a statistical average of orbital model exchange-correlation potentials. The Journal of Chemical Physics 112:3, pages 1344-1352.
Crossref
Anthony J. Stone. 2000. Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters. Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters 25 34 .
Hsing-Yin Chen & Wen-Shyan Sheu. (1999) Dipole-bound anion of water dimer: Theoretical ab-initio study . The Journal of Chemical Physics 110:18, pages 9032-9038.
Crossref
Andreas Görling, Habbo H. Heinze, Sergey Ph. Ruzankin, Markus Staufer & Notker Rösch. (1999) Density- and density-matrix-based coupled Kohn–Sham methods for dynamic polarizabilities and excitation energies of molecules. The Journal of Chemical Physics 110:6, pages 2785-2799.
Crossref
Erika Hult, Henrik Rydberg, Bengt I. Lundqvist & David C. Langreth. (1999) Unified treatment of asymptotic van der Waals forces. Physical Review B 59:7, pages 4708-4713.
Crossref
Dirk Spelsberg & Wilfried Meyer. (1998) Ab initio dynamic dipole polarizabilities for O2, its photoabsorption spectrum in the Schumann–Runge region, and long-range interaction coefficients for its dimer . The Journal of Chemical Physics 109:22, pages 9802-9810.
Crossref
P. Calaminici, K. Jug & A. M. Köster. (1998) Density functional calculations of molecular polarizabilities and hyperpolarizabilities. The Journal of Chemical Physics 109:18, pages 7756-7763.
Crossref
Jongseob Kim & Kwang S. Kim. (1998) Structures, binding energies, and spectra of isoenergetic water hexamer clusters: Extensive ab initio studies . The Journal of Chemical Physics 109:14, pages 5886-5895.
Crossref
Andrew M. BushAndrew J. BellJeremy G. FreyJ.-M. Mestdagh. (1998) Rayleigh Scattering of Laser and Synchrotron Radiation from Pulsed Free Jets of Ar n and (N 2 O) n Clusters . The Journal of Physical Chemistry A 102:32, pages 6457-6463.
Crossref
S. P. J. Rodrigues & A. J. C. Varandas. (1998) Dynamics Study of the Reaction Ar + HCN → Ar + H + CN. The Journal of Physical Chemistry A 102:31, pages 6266-6273.
Crossref
Erik K. Dalskov & Stephan P. A. Sauer. (1998) Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four “Black Box” Methods. The Journal of Physical Chemistry A 102:27, pages 5269-5274.
Crossref
A K Das & Ajit J Thakkar. (1998) Static response properties of second-period atoms: coupled cluster calculations. Journal of Physics B: Atomic, Molecular and Optical Physics 31:10, pages 2215-2223.
Crossref
Badry D. Bursulaya, Jonggu Jeon, Dominic A. Zichi & Hyung J. Kim. (1998) Generalized molecular mechanics including quantum electronic structure variation of polar solvents. II. A molecular dynamics simulation study of water. The Journal of Chemical Physics 108:8, pages 3286-3295.
Crossref
B. Bussery-Honvault & V. Veyret. (1998) Comparative studies of the lowest singlet states of (O2)2 including ab initio calculations of the four excited states dissociating into O2(1Δg)+O2(1Δg) . The Journal of Chemical Physics 108:8, pages 3243-3248.
Crossref
Dirk Spelsberg & Wilfried Meyer. (1998) Ab initio dynamic multipole polarizabilities and hyperpolarizabilities of H2O and the long-range interaction coefficients for its dimer . The Journal of Chemical Physics 108:4, pages 1532-1543.
Crossref
N. Balakrishnan, V. Kharchenko & A. Dalgarno. (1998) Quantum mechanical and semiclassical studies of N+N2 collisions and their application to thermalization of fast N atoms. The Journal of Chemical Physics 108:3, pages 943-949.
Crossref
Udo Buck, Jörg-Gerald Siebers & Richard J. Wheatley. (1998) Structure and vibrational spectra of methanol clusters from a new potential model. The Journal of Chemical Physics 108:1, pages 20-32.
Crossref
Badry D. Bursulaya & Hyung J. Kim. (1997) Optical Kerr Effect Spectroscopy of Liquid Water:  Role of Fluctuating Electronic Polarizability. The Journal of Physical Chemistry B 101:51, pages 10994-10999.
Crossref
James R Stallcop & Harry Partridge. (1997) The N2–N2 potential energy surface. Chemical Physics Letters 281:1-3, pages 212-220.
Crossref
Hai-Bo Qian, Dominic Seccombe & Brian J. Howard. (1997) Spectroscopy and structure of the open-shell complex O2–N2O. The Journal of Chemical Physics 107:19, pages 7658-7666.
Crossref
Terry N. Olney, N.M. Cann, Glyn Cooper & C.E. Brion. (1997) Absolute scale determination for photoabsorption spectra and the calculation of molecular properties using dipole sum-rules. Chemical Physics 223:1, pages 59-98.
Crossref
Andrew G. Ioannou, Susan M. Colwell & Roger D. Amos. (1997) The calculation of frequency-dependent polarizabilities using current density functional theory. Chemical Physics Letters 278:4-6, pages 278-284.
Crossref
Frederick W. King. (1997) Progress on high precision calculations for the ground state of atomic lithium. Journal of Molecular Structure: THEOCHEM 400, pages 7-56.
Crossref
A. J. C. Varandas & S. P. J. Rodrigues. (1997) Double many-body expansion potential energy surface for ground-state HCN based on realistic long range forces and accurate ab initio calculations . The Journal of Chemical Physics 106:23, pages 9647-9658.
Crossref
Dan Jonsson, Patrick Norman, Olav Vahtras, Hans Ågren & Antonio Rizzo. (1997) The hypermagnetizability of molecular oxygen. The Journal of Chemical Physics 106:20, pages 8552-8563.
Crossref
T. A. Beu, U. Buck, J. G. Siebers & R. J. Wheatley. (1997) A new intermolecular potential for hydrazine clusters: Structures and spectra. The Journal of Chemical Physics 106:17, pages 6795-6805.
Crossref
Ashok Kumar, William J. Meath, Peter Bündgen & Ajit J. Thakkar. (1996) Reliable anisotropic dipole properties, and dispersion energy coefficients, for O2 evaluated using constrained dipole oscillator strength techniques. The Journal of Chemical Physics 105:12, pages 4927-4937.
Crossref
Kathleen M. Gough, Margaret M. Yacowar, Richard H. Cleve & Jason R. Dwyer. (1996) Analysis of molecular polarizabilities and polarizability derivatives in H 2 , N 2 , F 2 , CO, and HF, with the theory of atoms in molecules . Canadian Journal of Chemistry 74:6, pages 1139-1144.
Crossref
Christof Hättig, Bernd A. Hebβ, Georg Jansen & János G. Ángyán. (1996) Topologically partitioned dynamic polarizabilities using the theory of atoms in molecules. Canadian Journal of Chemistry 74:6, pages 976-987.
Crossref
Christine Jamorski, Mark E. Casida & Dennis R. Salahub. (1996) Dynamic polarizabilities and excitation spectra from a molecular implementation of time-dependent density-functional response theory: N2 as a case study. The Journal of Chemical Physics 104:13, pages 5134-5147.
Crossref
James R. Stallcop, Harry Partridge & Eugene Levin. (1996) Ab initio potential-energy surfaces and electron-spin-exchange cross sections for H- interactions . Physical Review A 53:2, pages 766-771.
Crossref
Huai Sun & Stephen J. Mumby. (1996) Computation of polarizability anisotropies for molecules in dilute solution: An approach to the local field correction. The Journal of Chemical Physics 104:3, pages 1018-1024.
Crossref
Mark E. Casida. 1996. Recent Developments and Applications of Modern Density Functional Theory. Recent Developments and Applications of Modern Density Functional Theory 391 439 .
S. J. A. van Gisbergen, J. G. Snijders & E. J. Baerends. (1995) A density functional theory study of frequency-dependent polarizabilities and Van der Waals dispersion coefficients for polyatomic molecules. The Journal of Chemical Physics 103:21, pages 9347-9354.
Crossref
A.J.C. Varandas & S.P.J. Rodrigues. (1995) Internuclear dependence of static dipole polarizability in diatomic molecules. Chemical Physics Letters 245:1, pages 66-74.
Crossref
J Stiehler & J Hinze. (1995) Calculation of static polarizabilities and hyperpolarizabilities for the atoms He through Kr with a numerical RHF method. Journal of Physics B: Atomic, Molecular and Optical Physics 28:18, pages 4055-4071.
Crossref
A.J.C. Varandas & A.I. Voronin. (1995) Calculation of the asymptotic interaction and modelling of the potential energy curves of OH and OH+. Chemical Physics 194:1, pages 91-100.
Crossref
Yi Luo, Hans Ågren, Poul Jørgensen & Kurt V. Mikkelsen. 1995. Advances in Quantum Chemistry Volume 26. Advances in Quantum Chemistry Volume 26 165 237 .
Timothy J. Lee & Gustavo E. Scuseria. 1995. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy 47 108 .
Vincenzo Barone. (1994) Characterization of the potential energy surface of the HO2 molecular system by a density functional approach. The Journal of Chemical Physics 101:12, pages 10666-10676.
Crossref
Ashok Kumar & William J. Meath. (1994) Reliable isotropic and anisotropic dipole properties, and dipolar dispersion energy coefficients, for CO evaluated using constrained dipole oscillator strength techniques. Chemical Physics 189:3, pages 467-477.
Crossref
N. El-Bakali Kassimi & Ajit J. Thakkar. (1994) Static hyperpolarizability of atomic lithium. Physical Review A 50:4, pages 2948-2952.
Crossref
Dirk Spelsberg & Wilfried Meyer. (1994) Static dipole polarizabilities of N2, O2, F2, and H2O. The Journal of Chemical Physics 101:2, pages 1282-1288.
Crossref
X. Li & K. L. C. Hunt. (1994) Transient changes in polarizability for centrosymmetric linear molecules interacting at long range: Theory and numerical results for H2...H2, H2...N2, and N2...N2. The Journal of Chemical Physics 100:11, pages 7875-7889.
Crossref
Zhihong Deng, Glenn J. Martyna & Michael L. Klein. (1994) Quantum simulation studies of metal–ammonia solutions. The Journal of Chemical Physics 100:10, pages 7590-7601.
Crossref
J. Boissoles, R.H. Tipping & C. Boulet. (1994) Theoretical study of the collision-induced fundamental absorption spectra of N2-N2 pairs for temperatures between 77 and 297 K. Journal of Quantitative Spectroscopy and Radiative Transfer 51:4, pages 615-627.
Crossref
Uwe Hohm. (1994) Dispersion of polarizability anisotropy of H2, O2, N2O, CO2, NH3, C2H6, and cyclo-C3H6 and evaluation of isotropic and anisotropic dispersion-interaction energy coefficients. Chemical Physics 179:3, pages 533-541.
Crossref
H. Hettema, P. E. S. Wormer, P. Jo/rgensen, H. J. Aa. Jensen & T. Helgaker. (1994) Frequency-dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2. The Journal of Chemical Physics 100:2, pages 1297-1302.
Crossref
Wolfgang Jäger, Michael C. L. Gerry, Carey Bissonnette & Frederick R. W. McCourt. (1994) Pure rotational spectrum of, and potential-energy surface for, the Ar–N 2 Van der Waals complex . Faraday Discuss. 97, pages 105-118.
Crossref
Harry Partridge, Charles W. BauschlicherJr.Jr., James R. Stallcop & Eugene Levin. (1993) Ab   initio potential energy surface for H–H2 . The Journal of Chemical Physics 99:8, pages 5951-5960.
Crossref
Jingang Guan, Patrick Duffy, Jonathan T. Carter, Delano P. Chong, Kim C. Casida, Mark E. Casida & Michael Wrinn. (1993) Comparison of local-density and Hartree–Fock calculations of molecular polarizabilities and hyperpolarizabilities. The Journal of Chemical Physics 98:6, pages 4753-4765.
Crossref
Kwang S. Kim, Byung Jin Mhin, U-Sung Choi & Kuntack Lee. (1992) Ab initio studies of the water dimer using large basis sets: The structure and thermodynamic energies . The Journal of Chemical Physics 97:9, pages 6649-6662.
Crossref
Paul E. S. Wormer & Hinne Hettema. (1992) Many-body perturbation theory of frequency-dependent polarizabilities and van der Waals coefficients: Application to H2O–H2O and Ar–NH3. The Journal of Chemical Physics 97:8, pages 5592-5606.
Crossref
James R. Stallcop, Charles W. BauschlicherJr.Jr., Harry Partridge, Stephen R. Langhoff & E. Levin. (1992) Theoretical study of hydrogen and nitrogen interactions: N–H transport cross sections and collision integrals. The Journal of Chemical Physics 97:8, pages 5578-5585.
Crossref
James R. Stallcop, Harry Partridge, Stephen P. Walch & Eugene Levin. (1992) H–N2 interaction energies, transport cross sections, and collision integrals. The Journal of Chemical Physics 97:5, pages 3431-3436.
Crossref
George Maroulis. (1992) A fourth-order many-body perturbation theory calculation of the first and second electric dipole hyperpolarizability of ammonia. Chemical Physics Letters 195:1, pages 85-91.
Crossref
B. W. Yates, D. M. Shinozaki, Ashok Kumar & William J. Meath. (2003) The absorption coefficient spectrum of poly(methyl methacrylate) in the soft X‐ray region. Journal of Polymer Science Part B: Polymer Physics 30:2, pages 185-195.
Crossref
Ashok Kumar & William J. Meath. (1992) Constrained anisotropic dipole oscillator strength distribution techniques, and reliable results for anisotropic and isotropic dipole molecular properties, with applications to H2 and N2. Theoretica Chimica Acta 82:1-2, pages 131-152.
Crossref
Ajit J. Thakkar, Zhe-Ming Hu, Claudio E. Chuaqui, J. Scott Carley & Robert J. LeRoy. (1992) Angle and bond-length dependent C6 coefficients for H2 interacting with H, Li, Be and rare gas atoms. Theoretica Chimica Acta 82:1-2, pages 57-73.
Crossref

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