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64 matching references were found.

Peyerimhoff, S., Hartree-Fock-Roothaan wavefunctions, potential curves, and charge-density contours for the HeH⁺(X¹Σ⁺) and NeH⁺(X¹Σ⁺) molecule ions, J. Chem. Phys., 1965, 43, 3, 998-1010. [all data]

Grutter, M.; Wyss, M.; Riaplov, E.; Maier, J.P.; Peyerimhoff, S.D.; Hanrath, M., Electronic absorption spectra of linear C[sub 6], C[sub 8] and cyclic C[sub 10], C[sub 12] in neon matrices, J. Chem. Phys., 1999, 111, 16, 7397, https://doi.org/10.1063/1.480062 . [all data]

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]

Tuckett, R.P.; Peyerimhoff, S.D., The A«tilde»²Π_u → X«tilde»²Π_g electronic emission spectrum of the Cl₂⁺ molecular cation, Chem. Phys., 1984, 83, 203-213. [all data]

Bettendorff, M.; Peyerimhoff, S.D., Electronic structure of the radicals NF and NCl. I. Potential energy curves for NF, Chem. Phys., 1985, 99, 55-72. [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]

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]

Bettendorff, M.; Klotz, R.; Peyerimhoff, S.D., Electronic structure of the radicals NF and NCl. III. The radiative lifetimes of the b¹Σ⁺ and a¹Δ states, Chem. Phys., 1986, 110, 315-327. [all data]

Fournier, P.G.; Fournier, J.; Salama, F.; Stark, D.; Peyerimhoff, S.D.; Eland, J.H.D., Theoretical and experimental studies of the electronic states of the diatomic cation Cl₂²⁺, Phys. Rev. A: Gen. Phys., 1986, 34, 1657-1666. [all data]

Klotz, R.; Peyerimhoff, S.D., Theoretical study of the intensity of the spin- or dipole forbidden transitions between the c¹Σ_u^-, A'³Δ_u, A³Σ_u⁺ and X³Σ_g^-, a¹Δ_g, b¹Σ_g⁺ states in O₂, Mol. Phys., 1986, 57, 573-594. [all data]

Stark, D.; Peyerimhoff, S.D., MRD-CI-study of the positive molecular ions ArHe⁺ and ArHe²⁺, Mol. Phys., 1986, 59, 1241-1258. [all data]

Van Hemert, M.C.; Dohmann, H.; Peyerimhoff, S.D., Theoretical study of radiative and predissociative processes in ArH and ArD, Chem. Phys., 1986, 110, 55-66. [all data]

de Vivie, R.; Marian, C.M.; Peyerimhoff, S.D., Spin-forbidden transitions in the presence of an intersystem crossing: application to the b¹Σ⁺ state in OH⁺, Chem. Phys., 1987, 112, 349-361. [all data]

Grein, F.; Peyerimhoff, S.D., Theoretical studies on excited states of Ne₂. II. Potential curves for states dissociating to Ne + Ne* (3s) with semiempirical spin-orbit interaction, and comparison with spectroscopic results, J. Chem. Phys., 1987, 87, 4684-4692. [all data]

Matsushita, T.; Marian, C.M.; Klotz, R.; Peyerimhoff, S.D., Potential-energy curves, zero-field splittings, and radiative lifetimes for low-lying states of AsH, Can. J. Phys., 1987, 65, 155-164. [all data]

de Vivie, R.; Peyerimhoff, S.D., Theoretical spectroscopy of the NO radical. I. Potential curves and lifetimes of excited states, J. Chem. Phys., 1988, 89, 3028-3043. [all data]

Carnell, M.; Peyerimhoff, S.D.; Hess, B.A., Ab initio MRD CI calculations on the cesium hydride (CsH) molecule, Z. Phys. D: At. Mol. Clusters, 1989, 13, 317-333. [all data]

de Vivie, R.; Peyerimhoff, S.D., Theoretical spectroscopy of the NO radical. II. Λ doubling in the ground X²Π state and spin-orbit effects in the excited Π states, J. Chem. Phys., 1989, 90, 3660-3670. [all data]

Engels, B.; Peyerimhoff, S.D., The hyperfine coupling constants of the X³Σ^- states of NH. Influence of polarization functions and configuration space on the description of spin polarization, Mol. Phys., 1989, 67, 583-600. [all data]

Meier, U.; Peyerimhoff, S.D.; Bruna, P.J.; Grein, F., The GaAs and GaAs⁺ radicals. An ab initio MRD-Cl study, J. Mol. Spectrosc., 1989, 134, 259-280. [all data]

Thummel, H.; Klotz, R.; Peyerimhoff, S.D., Study of the a³Π and X¹Σ⁺ states of the MgO molecule: spin-forbidden transitions and breakdown of the Born-Oppenheimer approximation, Chem. Phys., 1989, 135, 229-245. [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]

Anglada, J.; Bruna, P.J.; Peyerimhoff, S.D., Theoretical investigation of the low-lying electronic states of TiH, Mol. Phys., 1990, 69, 281-303. [all data]

Daskalopoulou, M.; Bohmer, H.-U.; Peyerimhoff, S.D., Multi-reference configuration interaction calculations on the systems Xe₂⁺ and Xe₃⁺, Z. Phys. D: At. Mol. Clusters, 1990, 15, 161-169. [all data]

Gemein, B.; de Vivie, R.; Peyerimhoff, S.D., Ab intio study of the three lowest states X²Σ⁺, ²Π_1/2, ²Π_3/2, and B²Σ⁺ of the HeNe⁺ ion: potential energy curves, Λ doubling, and predissociation rates of the rotational levels in the ²Π_1/2 (v=0) state, J. Chem. Phys., 1990, 93, 1165-1175. [all data]

Gemein, B.; Peyerimhoff, S.D., Ab initio study of the HeAr⁺ ion: potential energy curves for the lowest states, spin-orbit coupling and predissociation rates, Chem. Phys. Lett., 1990, 173, 7-14. [all data]

Karna, S.P.; Grein, F.; Engels, B.; Peyerimhoff, S.D., Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of ³⁵Cl₂^-, Mol. Phys., 1990, 69, 549-557. [all data]

Banichevich, A.; Peyerimhoff, S.D.; Hess, B.A.; van Hemert, M.C., Potential curves and predissociation rates for the heavy species HBr²⁺ and DBr²⁺, Chem. Phys., 1991, 154, 199-209. [all data]

Bundgen, P.; Engels, B.; Peyerimhoff, S.D., An MRD-CI study of low-lying electronic states in CaF, Chem. Phys. Lett., 1991, 176, 407-412. [all data]

Gemein, B.; Peyerimhoff, S.D., Theoretical study of the vibronic interactions in the ground and first excited a ³Π and a'³Σ⁺ states of the CO molecule, Chem. Phys. Lett., 1991, 184, 45-52. [all data]

van Hemert, M.C.; Peyerimhoff, S.D., Resonances and bound rovibrational levels in the interacting X, A, C, and D states of HeH, HeD, ³HeH, and ³HeD, J. Chem. Phys., 1991, 94, 4369-4383. [all data]

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

De Vivie, R.; Marian, C.M.; Peyerimhoff, S.D., A general procedure for the theoretical study of the ^-doubling Application to the X2(pi) states of OH and SH, Mol. Phys., 1988, 63, 3. [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]

Shih, S.; Peyerimhoff, S.D.; Buenker, J., J. Mol. Spectrosc., 1979, 74, 124. [all data]

Shih, S.; Peyerimhoff, S.D.; Buenker, J., J. Mol. Spectrosc., 1977, 64, 167. [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]