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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 41, 1980 - Issue 5
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Original Articles

A new approach to perturbation theory for breakdown of the Born-Oppenheimer approximation

Jeremy M. Hutson Physical Chemistry Laboratory, Oxford University, South Parks Road, Oxford, OX1 3QZ, England
&
Brian J. Howard Physical Chemistry Laboratory, Oxford University, South Parks Road, Oxford, OX1 3QZ, England
Pages 1113-1122 | Received 28 Apr 1980, Published online: 22 Aug 2006

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F.A. Gianturco, G. Delgado-Barrio, O. Roncero & P. Villarreal. (1990) Alternative decoupled representations for the dynamics of van der Waals molecules: a test for the He, Ne-O2 systems. Molecular Physics 71:6, pages 1405-1428.
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JeremyG. Frey & SimonJ. Holdship. (1990) Calculation of non-adiabatic matrix elements. Molecular Physics 69:4, pages 783-785.
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DavidC. Hovde, EricR. Keim & RichardJ. Saykally. (1989) Velocity modulation laser spectroscopy of molecular ions. Molecular Physics 68:3, pages 599-607.
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JeremyG. Frey & SimonJ. Holdship. (1988) Non-adiabatic corrections for coupled oscillators using Rayleigh-Schrödinger perturbation theory. Molecular Physics 64:2, pages 191-206.
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A. Requena, J. Zúñiga, J.M. Francés & A. Hidalgo. (1987) Perturbative calculation of energy levels for coupled oscillators using the adiabatic approximation. Molecular Physics 61:6, pages 1513-1518.
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FrederickH. Mies. (1985) Adiabatic analysis of distant perturbations. Molecular Physics 54:6, pages 1423-1436.
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JeremyM. Hutson & BrianJ. Howard. (1980) Spectroscopic properties and potential surfaces for atom-diatom van der Waals molecules. Molecular Physics 41:5, pages 1123-1141.
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Jonathan Tennyson, Lorenzo Lodi, Laura K McKemmish & Sergei N Yurchenko. (2016) The ab initio calculation of spectra of open shell diatomic molecules . Journal of Physics B: Atomic, Molecular and Optical Physics 49:10, pages 102001.
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Sergei N. Yurchenko, Lorenzo Lodi, Jonathan Tennyson & Andrey V. Stolyarov. (2016) Duo: A general program for calculating spectra of diatomic molecules. Computer Physics Communications 202, pages 262-275.
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J.R. Letelier & M.L. Senent. (2006) A simple variational-numerical approach to the ro-vibrational spectrum of diatomic molecules. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 65:5, pages 1030-1034.
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Florian Dufey. (2004) Double tunneling in dipole bound anions: A model study. The Journal of Chemical Physics 120:18, pages 8567-8574.
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Eugene S. Kryachko. 2003. 119 133 .
Florian Dufey. (2001) High order nonadiabatic perturbation theory on different adiabatic bases. The Journal of Chemical Physics 115:16, pages 7375-7381.
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J. Zamastil, V. Špirko, J. Čížek, L. Skála & O. Bludský. (2001) Multidimensional WKB approximation and the lifetime calculation. Physical Review A 64:4.
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Florian Dufey & Sighart Fischer. (2001) Infinite-order non-Born-Oppenheimer perturbation theory for systems with intersecting potentials. Physical Review A 63:4.
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Markus Meuwly. (2000) Quantum Simulations of Ne n −OH + Clusters . The Journal of Physical Chemistry A 104:30, pages 7144-7150.
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Vladimı´r Sˇpirko & Wolfgang P. Kraemer. (2000) Rovibrational Energies of Triatomic Molecules by Means of the Rayleigh–Schrödinger Perturbation Theory. Journal of Molecular Spectroscopy 199:2, pages 236-244.
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V. Špirko, M. Rozložník & J. Čížek. (1999) Brillouin-Wigner perturbation methods for coupled oscillators. Physical Review A 61:1.
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Marcelo D. Radicioni, Carlos G. Diaz & Francisco M. Fernández. (1999) Application of perturbation theory to coupled Morse oscillators. Journal of Molecular Structure: THEOCHEM 488:1-3, pages 37-49.
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Vladimir Spirko, Pavel Soldán & Wolfgang P Kraemer. (1999) Adiabatic energies and perturbative non-adiabatic corrections for Coulombic three-particle systems in the hyperspherical harmonics formalism. Journal of Physics B: Atomic, Molecular and Optical Physics 32:2, pages 429-441.
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M. Senba & R.A. Dunlap. (1998) Positronium spin flip cross section with O2: Comparison with muonium spin exchange. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 143:1-2, pages 170-174.
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Adjo Krou-Adohi & Suzanne Giraud-Cotton. (1998) The Ground StateX1Σ+of NaK Revisited. Journal of Molecular Spectroscopy 190:2, pages 171-188.
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M. Meuwly & R. J. Bemish. (1997) The N2H+–He intermolecular potential energy surface: A vibrational adiabatic correction. The Journal of Chemical Physics 106:21, pages 8672-8680.
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Vladimı́r Špirko & Jiřı́ Čı́žek. (1997) Rayleigh–Schrödinger perturbation theory for coupled oscillators. III. Curve-crossing problems. The Journal of Chemical Physics 106:15, pages 6338-6345.
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D. Cerny, R. Bacis, S. Churassy, D. Inard, M. Lamrini & M. Nota. (1997) Analysis of the D′2g-A′2u transition in the molecular iodine by laser-induced-fluorescence Fourier-transform spectrometry. Chemical Physics 216:1-2, pages 207-226.
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V. Špirko, J Čížek & L. Skála. (1995) Nonadiabatic corrections for coupled Morse oscillators using Hutson and Howard perturbation theory. The Journal of Chemical Physics 102:22, pages 8916-8921.
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Vladimír Špirko & Jiří Čížek. (1995) Nonadiabatic corrections for coupled oscillators using Rayleigh–Schrödinger perturbation theory of very high orders. The Journal of Chemical Physics 102:22, pages 8906-8915.
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Tom Slee & Robert J. Le Roy. (1993) An efficient new method for calculating eigenvalues and spectra of van der Waals complexes. The Journal of Chemical Physics 99:1, pages 360-376.
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José Zúñiga, José M. Francés, Juan Vera Lorente & Alberto Requena. (1992) The adiabatic multi-step separation method for vibrational states: application to SO2. Journal of Molecular Structure: THEOCHEM 254, pages 91-98.
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C. Amiot. (1990) Laser-induced fluorescence of Rb2: The (1)1Σ+ g ( X ), (2)1Σ+ g , (1)1Π u ( B ), (1)1Π g , and (2)1Π u ( C ) electronic states . The Journal of Chemical Physics 93:12, pages 8591-8604.
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J. Heinze, P. Kowalczyk & F. Engelke. (1988) Quasibound levels and shape resonances of 39K2( B  1Π u ) crossed laser-molecular beam studies and analytical interpretation . The Journal of Chemical Physics 89:6, pages 3428-3434.
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Johannes Heinze & Friedrich Engelke. (1988) The B  1Π u potential energy curve and dissociation energy of 39K2 . The Journal of Chemical Physics 89:1, pages 42-50.
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Petri Pajunen. (1988) Energies, widths, and expectation values of quasibound states: A direct calculation of Rayleigh-Schrödinger perturbation energies. Journal of Molecular Spectroscopy 128:2, pages 521-529.
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J. Heinze, U. Schühle, F. Engelke & C. D. Caldwell. (1987) Doppler-free polarization spectroscopy of the B  1Π u – X  1Σ+ g band system of K2 . The Journal of Chemical Physics 87:1, pages 45-53.
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Joel Tellinghuisen. (1987) An improved method for the direct computation of diatomic centrifugal distortion constants. Journal of Molecular Spectroscopy 122:2, pages 455-461.
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Jeremy G. Frey & Brian J. Howard. (1987) An accurate calculation of the ground state energy of the helium atom and the hydrogen negative ion using hyperspherical coordinates. Chemical Physics 111:1, pages 33-36.
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Carl Salter, Patricia C. Tellinghuisen, J.Gail Ashmore & Joel Tellinghuisen. (1986) The emission spectrum of 200Hg127I. Journal of Molecular Spectroscopy 120:2, pages 334-358.
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L.A. Gribov, V.I. Baranov & Yu.V. Nefedov. (1986) Semi-quantitative investigation of a nonadiabatic problem in the theory of electron—vibrational states of polyatomic molecules. Journal of Molecular Structure: THEOCHEM 148:1-2, pages 1-23.
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D. Cerny, R. Bacis & J. Verges. (1986) Laser-induced-fluorescence Fourier transform spectrometry of the XOg+ state of I2: Extensive analysis of the BOu+ → XOg+ fluorescence spectrum of 127I129I and 129I2. Journal of Molecular Spectroscopy 116:2, pages 458-498.
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F. Martin, R. Bacis, S. Churassy & J. Vergès. (1986) Laser-induced-fluorescence Fourier transform spectrometry of the XOg+ state of I2: Extensive analysis of the BOu+ → XOg+ fluorescence spectrum of 127I2. Journal of Molecular Spectroscopy 116:1, pages 71-100.
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B. Barakat, R. Bacis, F. Carrot, S. Churassy, P. Crozet, F. Martin & J. Verges. (1986) Extensive analysis of the X1Σ+g ground state of 7Li2 by laser-induced fluorescence Fourier transform spectrometry. Chemical Physics 102:1-2, pages 215-227.
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Jeremy G. Frey & Brian J. Howard. (1985) The calculation of the ground state energy of weakly bound van der waals trimers using the method of hyperspherical harmonics.. Chemical Physics 99:3, pages 427-435.
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Jeremy M. Hutson & Robert J. Le Roy. (1985) The secular equation/perturbation theory method for calculating spectra of van der Waals complexes. The Journal of Chemical Physics 83:3, pages 1197-1203.
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Jeremy M. Hutson. (1984) Vibrational predissociation and infrared spectrum of the Ar–HCl van der Waals molecule. The Journal of Chemical Physics 81:5, pages 2357-2362.
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Stephen R. Langhoff & Harry Partridge. (1984) Theoretical study of the Λ-doubling parameters for X2Π OH. Journal of Molecular Spectroscopy 105:2, pages 261-275.
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V.I. Baranov & L.A. Gribov. (1983) Some aspects of the solution of the nonadiabatic electron—vibration problem. Journal of Molecular Structure: THEOCHEM 104:3-4, pages 267-285.
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John W. Tromp, Robert J. Le Roy, Simon Gerstenkorn & Paul Luc. (1983) Reexamination of the I2 spectrum near the state dissociation limit. Journal of Molecular Spectroscopy 100:1, pages 82-94.
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David L. Cooper, John H. Black, Marcus A. L. Everard & W. Graham Richards. (1983) Theoretical study of AlH+: Spin splitting, core polarization, and interstellar chemistry. The Journal of Chemical Physics 78:3, pages 1371-1376.
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Jonathan Tennyson & Ad van der Avoird. (1982) Quantum dynamics of the van der Waals molecule (N2)2: An ab initio treatment . The Journal of Chemical Physics 77:11, pages 5664-5681.
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David L. Cooper. (1982) Spin–orbit coupling and spin splitting in HeNe+. The Journal of Chemical Physics 76:12, pages 6443-6444.
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David L. Cooper. (1982) Spin splitting in the X  2Σ+ state of MgH . The Journal of Chemical Physics 76:7, pages 3692-3693.
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David M. Bishop & Lap M. Cheung. (1982) Dynamic dipole polarizability of HeH+. The Journal of Chemical Physics 76:5, pages 2492-2497.
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J.B. Koffend, A.M. Sibai & R. Bacis. (1982) Collisionally induced optical double resonance in I2 : rotational analysis of the D'(2g) - A'(2u) laser transition. Journal de Physique 43:11, pages 1639-1651.
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Jeremy M. Hutson & David L. Cooper. (1981) Direct summation over vibrational levels: Λ doubling in HF+. The Journal of Chemical Physics 75:9, pages 4502-4506.
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David L. Cooper. (1981) Spin–orbit coupling and Λ doubling in NaAr. The Journal of Chemical Physics 75:8, pages 4157-4159.
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K Checkland, D L Cooper & W G Richards. (1981) Second-order and third-order Lambda -doubling constants in SH. Journal of Physics B: Atomic and Molecular Physics 14:15, pages 2545-2549.
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D L Cooper, S J Prosser & W G Richards. (1981) The nature of the A 2 Π state in BeF:Λ-double constants . Journal of Physics B: Atomic and Molecular Physics 14:15, pages L487-L489.
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J M Hutson. (1981) Centrifugal distortion constants for diatomic molecules: an improved computational method. Journal of Physics B: Atomic and Molecular Physics 14:5, pages 851-857.
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D L Cooper & W G Richards. (1981) Spin splitting in BH + . Journal of Physics B: Atomic and Molecular Physics 14:4, pages L127-L130.
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