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Buenker, R.J.; Peyerimhoff, S.D., Ab initio study of the mixing of valence and Rydberg states in O₂: CI potential curves for the ³Σ_u^-, ³Δ_u and ³Π_u states, Chem. Phys. Lett., 1975, 34, 225. [all data]

Buenker, R.J.; Peyerimhoff, S.D., Theoretical study of the vertical electronic spectrum of O₂: mixing of valence and Rydberg states, Chem. Phys., 1975, 8, 324. [all data]

Buenker, R.J.; Peyerimhoff, S.D.; Peric, M., Ab initio vibrational analysis of the Schumann-Runge bands and the neighboring absorption region of molecular oxygen, Chem. Phys. Lett., 1976, 42, 383. [all data]

Maas, J.G.; van Asselt, N.P.F.B.; Nowak, P.J.C.M.; Los, J.; Peyerimhoff, S.D.; Buenker, R.J., Ab initio calculation of the X²Σ_u⁺ state of He₂⁺ and adjustment governed by translational spectroscopic measurements, Chem. Phys., 1976, 17, 217-225. [all data]

Bruna, P.J.; Peyerimhoff, S.D.; Buenker, R.J., The ground state of the CN⁺ ion: a multi-reference CI study, Chem. Phys. Lett., 1980, 72, 278-284. [all data]

Bruna, P.J.; Peyerimhoff, S.D.; Buenker, R.J., Theoretical prediction of the potential curves for the lowest-lying states of the isovalent diatomics CN⁺, Si₂, SiC, CP⁺, and SiN⁺ using the ab initio MRD-CI method, J. Chem. Phys., 1980, 72, 5437-5445. [all data]

Bruna, P.J.; Hirsch, G.; Peyerimhoff, S.D.; Buenker, R.J., Non-empirical CI potential curves for the ground and excited states of PH and its positive ion, Mol. Phys., 1981, 42, 875-898. [all data]

Bruna, P.J.; Petrongolo, C.; Buenker, R.J.; Peyerimhoff, S.D., Theoretical prediction of the potential curves for the lowest-lying states of the CSi⁺ and Si₂⁺ molecular ions, J. Chem. Phys., 1981, 74, 4611-4620. [all data]

Chabalowski, C.F.; Buenker, R.J.; Peyerimhoff, S.D., Theoretical study of the electronic transition moments for the d³Π_g-a³Π_u (Swan) and e³Π_g-a³Π_u (Fox-Herzberg) bands in C₂, Chem. Phys. Lett., 1981, 83, 441-448. [all data]

Petrongolo, C.; Bruna, P.J.; Peyerimhoff, S.D.; Buenker, R.J., Theoretical prediction of the potential curves for the lowest-lying states of the C₂⁺ molecular ion, J. Chem. Phys., 1981, 74, 4594-4602. [all data]

Peyerimhoff, S.D.; Buenker, R.J., Electronically excited and ionized states of the chlorine molecule, Chem. Phys., 1981, 57, 279-296. [all data]

Theodorakopoulos, G.; Peyerimhoff, S.D.; Buenker, R.J., Ab initio configuration interaction study of the X³Σ^-, a¹Δ and b¹Σ⁺ states of SO and S₂, Chem. Phys. Lett., 1981, 81, 413-420. [all data]

Bettendorff, M.; Buenker, R.J.; Peyerimhoff, S.D.; Romelt, J., Ab initio Cl calculation of the effects of Rydberg-Valence mixing in the electronic spectrum of the HF molecule, Z. Phys. A, 1982, 304, 125-135. [all data]

Bettendorff, M.; Peyerimhoff, S.D.; Buenker, R.J., Clarification of the assignment of the electronic spectrum of hydrogen chloride based on ab initio CI calculations, Chem. Phys., 1982, 66, 261-279. [all data]

Hess, B.A.; Buenker, R.J.; Marian, C.M.; Peyerimhoff, S.D., Ab initio calculation of the zero-field splittings of the X³Σ_g^- and B³Π_g,i states of the S₂ molecule, Chem. Phys., 1982, 71, 79-85. [all data]

Marian, C.M.; Marian, R.; Peyerimhoff, S.D.; Hess, B.A.; Buenker, R.J.; Seger, G., Ab initio CI calculation of O₂⁺ predissociation phenomena induced by a spin-orbit coupling mechanism, Mol. Phys., 1982, 46, 779-810. [all data]

Peyerimhoff, S.D.; Buenker, R.J., Potential energy curves and transition moments for the low-lying electronic states of the Si₂ molecule, Chem. Phys., 1982, 72, 111-118. [all data]

Anglada, J.; Bruna, P.J.; Peyerimhoff, S.D.; Buenker, R.J., Low-lying electronic states of CSi^- and electron affinity of CSi according to ab initio MRD-CI calculations, J. Phys. B:, 1983, 16, 2469-2484. [all data]

Bettendorff, M.; Buenker, R.J.; Peyerimhoff, S.D., Investigation of negative ion states in HCl and HF by configuration interaction methods, Mol. Phys., 1983, 50, 1363-1380. [all data]

Burton, P.G.; Buenker, R.J.; Bruna, P.J.; Peyerimhoff, S.D., Comparison of perturbatively corrected MRD CI results with a full CI treatment of the BH ground state, Chem. Phys. Lett., 1983, 95, 379-385. [all data]

Chabalowski, C.F.; Peyerimhoff, S.D.; Buenker, R.J., The Ballik-Ramsay, Mulliken, Deslandres-d'Azambuja and Phillips system in C₂: a theoretical study of their electronic transition moments, Chem. Phys., 1983, 81, 57-72. [all data]

Klotz, R.; Marian, C.M.; Peyerimhoff, S.D.; Hess, B.A.; Buenker, R.J., Study of the dependence of spin-orbit matrix elements on AO basis set composition for inner and valence shells: results for the multiplet splitting of X³Σ^- and C³Π of SO and X²Π in SO, Chem. Phys., 1983, 76, 367-383. [all data]

Lewerenz, M.; Bruna, P.J.; Peyerimhoff, S.D.; Buenker, R.J., Ab initio MRD-CI study of the electronic spectrum of SiH, Mol. Phys., 1983, 49, 1-24. [all data]

Lewerenz, M.; Bruna, P.J.; Peyerimhoff, S.D.; Buenker, R.J., Ab initio MRD-CI calculation of the electron affinities of Si and SiH: study of three stable states of the respective negative ions, J. Phys. B:, 1983, 16, 4511-4528. [all data]

Dohmann, H.; Bruna, P.J.; Peyerimhoff, S.D.; Buenker, R.J., Electronic structure of the SiP⁺ radical on the basis of ab initio MRD-CI calculations, Mol. Phys., 1984, 51, 1109-1134. [all data]

Theodorakopoulos, G.; Farantos, S.C.; Buenker, R.J.; Peyerimhoff, S.D., MRD-CI calculations on the potential energy curves of the ground and excited electronic states of the noble-gas hydrides, HeH, NeH and ArH, J. Phys. B:, 1984, 17, 1453-1462. [all data]

Grein, F.; Peyerimhoff, S.D.; Buenker, R.J., Theoretical studies on excited states of Ne₂. I. MRD-Cl potential energy curves, J. Chem. Phys., 1985, 82, 353-363. [all data]

Hess, B.A.; Chandra, P.; Buenker, R.J., Ab initio MRD CI calculation of the zero-field splitting of the ²Π ground state of the CBr molecule, Chem. Phys. Lett., 1985, 119, 403-406. [all data]

Lie, G.C.; Peyerimhoff, S.D.; Buenker, R.J., Configuration interaction studies of low-lying valence and Rydberg states of NS, J. Chem. Phys., 1985, 82, 2672-2678. [all data]

Wright, J.S.; Buenker, R.J., MRD-CI potential surfaces using balanced basis sets. III. HCl and N₂, J. Chem. Phys., 1985, 83, 4059-4068. [all data]

Hess, B.A.; Buenker, R.J., Ab initio MRD CI potential curves, dipole moments and zero-field splittings for the X²Π ground states of the CF and CCl molecules, Chem. Phys., 1986, 101, 211-218. [all data]

Hirsch, G.; Buenker, R.J., Theoretical study of the properties of BC and its positive ion in their ground and excited electronic states, J. Chem. Phys., 1987, 87, 6004-6011. [all data]

Metropoulos, A.; Nicolaides, C.A.; Buenker, R.J., Adiabatic calculations of the ²Σ_g⁺ excited states of He₂⁺, Chem. Phys., 1987, 114, 1-7. [all data]

Petsalakis, I.D.; Theodorakopoulos, G.; Nicolaides, C.A.; Buenker, R.J., Theoretical dipole transition moments for transitions between bound electronic states and non-adiabatic coupling matrix elements between ²Σ⁺ of HeH, J. Phys. B:, 1987, 20, 5959-5965. [all data]

Theodorakopoulos, G.; Petsalakis, I.D.; Nicolaides, C.A.; Buenker, R.J., Theoretical dipole transition moments for the transitions to the ground state X²Σ⁺ from the A²Σ⁺, B²Π, C²Σ⁺, D²Σ⁺ and E²Π states and for the B²Π → A²Σ⁺ system in HeH, J. Phys. B:, 1987, 20, 2339-2345. [all data]

Theodorakopoulos, G.; Petsalakis, I.D.; Nicolaides, C.A.; Buenker, R.J., Non-orthonormal basis calculations of the dipole transition moment for the Phillips system (A¹Π_u → X¹Σ_g⁺) in C₂. Theoretical lifetime of the A¹Π_u state, Chem. Phys., 1987, 112, 319-324. [all data]

Theodorakopoulos, G.; Petsalakis, I.D.; Buenker, R.J., Theoretical investigation of the excited states of NeH: calculations of dipole transition moments and radial coupling matrix elements, J. Phys. B:, 1987, 20, 5335-5344. [all data]

Wright, J.S.; Barclay, V.J.; Buenker, R.J., Bond functions in molecular excited states: MRD CI calculations for the A³Σ_u⁺, B³Π_g and W³Δ_u states of N₂, Chem. Phys., 1987, 115, 23-32. [all data]

Petsalakis, I.D.; Theodorakopoulos, G.; Buenker, R.J., Radiative dissociation and predissociation in HeH and NeH: a theoretical treatment using square-integrable functions, Phys. Rev. A: Gen. Phys., 1988, 38, 4004-4008. [all data]

Theodorakopoulos, G.; Petsalakis, I.D.; Buenker, R.J.; Honigmann, M., MRD CI calculations on the radiative lifetime of the A²Δ state of CH, Chem. Phys., 1989, 137, 137-141. [all data]

Thummel, H.; Peric, M.; Peyerimhoff, S.D.; Buenker, R.J., Ab initio calculation of the potential surfaces for low-lying valence electronic states of the C₂H radical, Z. Phys. D: At. Mol. Clusters, 1989, 13, 307-316. [all data]

Petsalakis, I.D.; Theodorakopoulos, G.; Buenker, R.J., Theoretical treatment of predissociation in the A²Σ⁺, B²Π, and C²Σ⁺ states of HeH, J. Chem. Phys., 1990, 92, 4920-4923. [all data]

Rai, S.N.; Buenker, R.J., Theoretical prediction of the radiative lifetimes of the two lowest excited electronic states of TeO, Chem. Phys., 1990, 147, 327-333. [all data]

Theodorakopoulos, G.; Petsalakis, I.D.; Buenker, R.J., Theoretical calculations of the Rydberg spectra of ArH, Mol. Phys., 1990, 71, 1055-1062. [all data]

Bhanuprakash, K.; Hirsch, G.; Buenker, R.J., Dipole-forbidden transitions in Se₂: ab initio calculations of the radiative lifetimes of the a¹Δ_g and b¹Σ_g⁺ states, Mol. Phys., 1991, 72, 1185-1192. [all data]

Peric, M.; Peyerimhoff, S.D.; Buenker, R.J., J. Mol. Spectrosc., 1991, 148, 180-200. [all data]

Peric, M.; Buenker, R.J.; Peyerimhoff, S.D., Theorectical study of the vibronic structure of the electronic transmission in HCN and DCN, Mol. Phys., 1987, 62, 1323. [all data]

Hirsch, G.; Bruna, P.J.; Peyerimhoff, S.D.; Buenker, R.J., Chem. Phys. Lett., 1977, 52, 442. [all data]

Merlet, P.; Peyerimhoff, S.D.; Buenker, R.J.; Shih, S., J. Am. Chem. Soc., 1974, 96, 959-69. [all data]

Peyerimhoff, S.D.; Buenker, R.J., J. Chem. Phys., 1968, 49, 2473. [all data]