Relativistic contributions to molecular electric-field gradients in hydrogen halides
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[1] M. Urban,et al. The nuclear quadrupole moment of Li : refined calculations of electric field gradients in LiH, LiF, and LiCl , 1990 .
[2] G. Bacskay. A quantum chemical study of the HBr and HCN...HBr molecules: the effects of hydrogen bonding on molecular properties , 1989 .
[3] G. Diercksen,et al. A possible determination of the nuclear quadrupole moment of 9Be from molecular calculations of electric properties of BeH , 1989 .
[4] G. Diercksen,et al. Towards an accurate determination of the nuclear quadrupole moment of Li from molecular data: LiF , 1988 .
[5] K. Balasubramanian,et al. Electronic dipole and transition moments from the relativistic CI wave function: Application to HI , 1987 .
[6] G. Scuseria,et al. The nuclear quadrupole moment of 14N. A theoretical prediction from full valence shell and full configuration interaction atomic wave functions , 1987 .
[7] B. A. Hess,et al. Relativistic ab initio CI study of the X1Σ+ and A1Σ+ states of the AgH molecule , 1987 .
[8] N. Hush,et al. The prediction of nuclear quadrupole moments from ab initio quantum chemical studies on small molecules. II. The electric field gradients at the 17O, 35Cl, and 2H nuclei in CO, NO+, OH−, H2O, CH2O, HCl, LiCl, and FCl , 1987 .
[9] N. Hush,et al. The prediction of nuclear quadrupole moments from abinitio quantum chemical studies on small molecules. I. The electric field gradients at the 14N and 2H nuclei in N2, NO, NO+, CN, CN−, HCN, HNC, and NH3 , 1987 .
[10] David Feller,et al. One‐electron properties of several small molecules using near Hartree–Fock limit basis sets , 1987 .
[11] G. Diercksen,et al. Finite-field many-body perturbation theory. X. Electric field gradients and other properties of N2 , 1986 .
[12] P. Pyykkö,et al. Nuclear quadrupole moment of nitrogen from combined fully numerical and discrete basis-set calculations on NO+ and N2 , 1986 .
[13] Rodney J. Bartlett,et al. Fifth-Order Many-Body Perturbation Theory and Its Relationship to Various Coupled-Cluster Approaches* , 1986 .
[14] B. Roos,et al. Polarized basis sets for accurate predictions of molecular electric properties. Electric moments of the LiH molecule , 1985 .
[15] P. Pyykkö,et al. Nuclear quadrupole moment of lithium from combined fully numerical and discrete basis-set calculations on LiH , 1984 .
[16] J. Noga. Calculation of the fourth-order triple-excitation contribution to MB RSPT by using spatial symmetry properties of molecules , 1983 .
[17] Richard L. Martin,et al. All-electron relativistic calculations on silver hydride. An investigation of the Cowan-Griffin operator in a molecular species , 1983 .
[18] G. Diercksen,et al. Unlinked cluster effects in limited CI calculations of molecular properties , 1981 .
[19] G. Diercksen,et al. Legitimate calculation of first-order molecular properties in the case of limited CI functions. Dipole moments , 1981 .
[20] A. J. Sadlej. Perturbation theory of the electron correlation effects for atomic and molecular properties , 1981 .
[21] J. Noga,et al. The fourth order diagrammatic MB‐RSPT calculations of the correlation energy of ten electron systems , 1980 .
[22] Pekka Pyykkö,et al. Relativistic Quantum Chemistry , 1978 .
[23] D. C. Griffin,et al. Approximate relativistic corrections to atomic radial wave functions , 1976 .
[24] A. D. McLean,et al. Electronic structure of linear halogen compounds , 1974 .
[25] E. Tiemann,et al. Microwave Spectral Tables I. Diatomic Molecules , 1974 .
[26] G. Fuller. Nuclear Spins and Moments , 1976 .
[27] J. W. Moskowitz,et al. One-Electron Properties of Near-Hartree-Fock Wavefunctions. I. Water , 1968 .