A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol
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[1] B. P. Stoicheff,et al. HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: II. ROTATIONAL SPECTRA OF C6H6 AND C6D6, AND INTERNUCLEAR DISTANCES IN THE BENZENE MOLECULE , 1954 .
[2] Robert S. Mulliken,et al. Report on Notation for the Spectra of Polyatomic Molecules , 1955 .
[3] P. Wilkinson. ABSORPTION SPECTRA OF BENZENE AND BENZENE-d6 IN THE VACUUM ULTRAVIOLET , 1956 .
[4] J. Petruska. Changes in the Electronic Transitions of Aromatic Hydrocarbons on Chemical Substitution. II. Application of Perturbation Theory to Substituted‐Benzene Spectra , 1961 .
[5] K. Kimura,et al. Vacuum ultra-violet absorption spectra of various mono-substituted benzenes , 1965 .
[6] E. N. Lassettre,et al. HIGH-RESOLUTION STUDY OF ELECTRON-IMPACT SPECTRA AT KINETIC ENERGIES BETWEEN 33 AND 100 eV AND SCATTERING ANGLES TO 16--. , 1968 .
[7] J. P. Doering,et al. Low‐Energy Electron‐Impact Study of the First, Second, and Third Triplet States of Benzene , 1969 .
[8] I. Shavitt,et al. Large-scale configuration interaction calculations on the π-electron states of benzene , 1973 .
[9] J. Malrieu,et al. The electronic spectra of benzene and its conjugated isomers: A full perturbative CI approach , 1976 .
[10] Masao Kimura,et al. Molecular structure of benzene , 1976 .
[11] Philip J. M. Johnson. The multiphoton ionization spectrum of benzene , 1976 .
[12] Niels Larsen,et al. Microwave spectra of the six mono-13C-substituted phenols and of some monodeuterated species of phenol. Complete substitution structure and absolute dipole moment , 1979 .
[13] B. Roos,et al. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach , 1980 .
[14] K. Yoshihara,et al. Nanosecond laser photolysis of the benzene monomer and eximer , 1980 .
[15] F. Huisken,et al. The anisotropic interaction potential of D2Ne from state‐to‐state differential cross sections for rotational excitation , 1980 .
[16] G. Korenowski,et al. The discovery of a 3p rydberg state in benzene by three-photon resonant multiphoton ionization spectroscopy , 1983 .
[17] H. Nakatsuji,et al. Cluster expansion of the wave function. Valence and Rydberg excitations and ionizations of benzene , 1984 .
[18] E. Grant,et al. A precise determination of the first ionization potential of benzene , 1984 .
[19] C. Otis,et al. Higher excited states of benzene: Symmetry assignments of six gerade Rydberg series by four‐photon absorption spectroscopy , 1985 .
[20] C. Otis,et al. Higher excited states of benzene: Polarized ultraviolet two‐photon absorption spectroscopy , 1985 .
[21] C. Bock,et al. A molecular orbital study of the changes that accompany rotation of the HO group in phenol, and the barrier height , 1986 .
[22] Peter R. Taylor,et al. General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms , 1987 .
[23] B. Roos,et al. A CASSCF‐CCI study of the valence and lower excited states of the benzene molecule , 1987 .
[24] B. Roos,et al. A theoretical study of the diffuseness of the V(1B1u) state of planar ethylene , 1989 .
[25] Peter Pulay,et al. Generalized Mo/ller–Plesset perturbation theory: Second order results for two‐configuration, open‐shell excited singlet, and doublet wave functions , 1989 .
[26] M. Palmer,et al. The electronic states of benzene and the azines. I. The parent compound benzene. Correlation of vacuum UV and electron scattering data with ab initio CI studies , 1989 .
[27] Kerstin Andersson,et al. Second-order perturbation theory with a CASSCF reference function , 1990 .
[28] A. Hiraya,et al. Direct absorption spectra of jet-cooled benzene in 130-260 nm , 1991 .
[29] K. Andersson,et al. Towards an accurate molecular orbital theory for excited states: The azabenzenes , 1992 .
[30] D. Levy,et al. Rotationally resolved fluorescence excitation spectra of phenol and 4-ethylphenol in a supersonic jet , 1992 .
[31] Björn O. Roos,et al. Second-order perturbation theory with a complete active space self-consistent field reference function , 1992 .
[32] B. Roos,et al. Towards an accurate molecular orbital theory for excited states: the benzene molecule , 1992 .
[33] Roland Lindh,et al. Towards an accurate molecular orbital theory for excited states: Ethene, butadiene, and hexatriene , 1993 .
[34] H. Ågren,et al. The vibronically induced phosphorescence in benzene , 1993 .
[35] M. Fülscher,et al. Theoretical study of the electronic spectra of cyclopentadiene, pyrrole, and furan , 1993 .
[36] B. Roos,et al. Theoretical Studies of the Electronic Spectra of Organic Molecules , 1995 .
[37] Ranbir Singh,et al. J. Mol. Struct. (Theochem) , 1996 .