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网易公司版权所有(C)杭州乐读科技有限公司运营：Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Vreven, T., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C. and Pople, J.A. (2004) Gaussian 03, Revision C.02 Program. Gaussian Inc., Wallingford.
被如下文章引用：
AUTHORS: ,
KEYWORDS: &i&Ab Initio&/i&, 4,4& Dimethylaminocyanobiphenyl (DMACB), Dipole Moment, Polarizability, Hyperpolarizability, Non-Linear Optics (NLO), Vibrational Spectra, Density Functional Calculations
JOURNAL NAME:
Jul 31, 2015
ABSTRACT: In
the present study, structural properties of 4,4’ dimethylaminocyanobiphenyl
(DMACB) have been studied extensively by using ab initio Hartree Fock (HF) and density functional theory (DFT)
employing B3LYP/B3PW91 exchange correlation levels of theory. The vibrational
frequencies of DMACB in the ground state have been calculated by using Hartree
Fock level and density functional method (B3LYP/B3PW91) with 6-31G(d, p), basis
set. Nonlinear optical (NLO) behavior of the examined molecule is investigated
by the determination of the electric dipole moment μ, the polarizability α,
and the hyperpolarizability β by
using the B3LYP/B3PW91 methods.}