Calculation of Static Zero-Point Vibrational Averaging Corrections and Other Vibrational Curvature Contributions to Polarizabilities and Hyperpolarizabilities Using Field-Induced Coordinates
暂无分享,去创建一个
[1] D. M. Bishop,et al. A perturbation method for calculating vibrational dynamic dipole polarizabilities and hyperpolarizabilities , 1991 .
[2] Miquel Duran,et al. Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation , 1997 .
[3] D. M. Bishop,et al. A general finite-field scheme for the calculation of frequency-dependent electronic–vibrational hyperpolarizabilities , 1998 .
[4] M. Papadopoulos,et al. Vibrational corrections to properties at arbitrary reference geometry , 2000 .
[5] D. M. Bishop,et al. Compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities , 1992 .
[6] Benoît Champagne,et al. Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations , 1999 .
[7] M. Spackman. Accurate prediction of static dipole polarizabilities with moderately sized basis sets , 1989 .
[8] D. M. Bishop,et al. A simple method for determining approximate static and dynamic vibrational hyperpolarizabilities , 1995 .
[9] Benoît Champagne,et al. Vibrational second hyperpolarizability of CH4−nFn molecules with n=0–4 , 1998 .
[10] B. Kirtman,et al. Linear and nonlinear polarizabilities of trans‐polysilane from ab initio oligomer calculations , 1992 .
[11] M. Papadopoulos,et al. VIBRATIONAL EFFECTS ON THE POLARIZABILITY AND SECOND HYPERPOLARIZABILITY OF ETHYLENE , 1999 .
[12] Michel Dupuis,et al. Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules: Applications to polyenes C4H6 to C22H24 , 1988 .
[13] Benoît Champagne,et al. Assessment of Conventional Density Functional Schemes for Computing the Polarizabilities and Hyperpolarizabilities of Conjugated Oligomers: An Ab Initio Investigation of Polyacetylene Chains , 1998 .
[14] Benoît Champagne,et al. Nonlinear optical properties of quasilinear conjugated oligomers, polymers and organic molecules , 1997 .
[15] D. M. Bishop,et al. Analysis of the vibrational, static and dynamic, second hyperpolarizability of five small molecules , 1996 .
[16] D. M. Bishop,et al. Comment on “The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models” [J. Chem. Phys. 106, 1827 (1997)] , 1998 .
[17] Feng Long Gu,et al. Static and dynamic polarizabilities and first hyperpolarizabilities for CH4, CF4, and CCl4 , 1998 .
[18] H. Ågren,et al. Vibrational corrections to static and dynamic hyperpolarizabilities of pure liquids : Calculations on methanol , 1998 .
[19] J. Bertrán,et al. Molecular electric properties and nuclear and vibrational relaxation , 1993 .
[20] D. M. Bishop,et al. A comparative analysis of two methods for the calculation of electric‐field‐induced perturbations to molecular vibration , 1993 .
[21] B. Champagne,et al. Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers , 2000 .
[22] A. Buckingham,et al. Isotope effects on molecular properties , 1975 .
[23] Yi Luo,et al. Frequency‐dependent polarizabilities and first hyperpolarizabilities of H2O , 1993 .
[24] D. M. Bishop,et al. Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: Curvature contributions , 1998 .
[25] Denis Jacquemin,et al. Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems† , 2000 .
[26] P. Åstrand,et al. An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules , 2000 .
[27] D. M. Bishop,et al. ADDITIONAL COMPACT FORMULAS FOR VIBRATIONAL DYNAMIC DIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES , 1998 .
[28] Hans-Joachim Werner,et al. PNO-CI and PNO-CEPA studies of electron correlation effects , 1976 .
[29] D. M. Bishop,et al. Calculation, with the inclusion of vibrational corrections, of the dc-electric-field-induced second-harmonic-generation hyperpolarizability of methane , 1997 .
[30] C. Hättig,et al. Coupled cluster calculations of the frequency-dependent second hyperpolarizabilities of Ne, Ar, N2, and CH4 , 1998 .
[31] J. Pople,et al. Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .
[32] D. M. Bishop,et al. Effects of vibration on the polarizability and the first and second hyperpolarizabilities of HF, HCl, and HBr , 1999 .
[33] Bernard Kirtman,et al. Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6 , 1998 .
[34] M. Duran,et al. A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules , 1997 .
[35] D. M. Bishop,et al. Calculation of vibrational dynamic hyperpolarizabilities for H2O, CO2, and NH3 , 1993 .