Dynamic hyperpolarizabilities in Moller-Plesset perturbation theory

被引:0
作者
Shiga, M [1 ]
Aiga, F [1 ]
Sasagane, K [1 ]
机构
[1] Waseda Univ, Sch Sci & Engn, Dept Chem, Tokyo 169, Japan
关键词
dynamic hyperpolarizabilities; Moller-Plesset perturbation theory; quasienergy derivatives method; molecular orbital calculation; Sadlej basis set;
D O I
10.1002/(SICI)1097-461X(1999)71:3<251::AID-QUA3>3.0.CO;2-K
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
As a formulation for calculating the dynamic polarizabilities and hyperpolarizabilities, two different types of the time-dependent Moller-Plesset perturbation theory (MPPT) are presented: the MPPT in the quasienergy derivative method (QED-MPPT) and the MPPT in the energylike derivative method (ELD-MPPT). The explicit expressions for the response properties in each of these MPPT up to the quadratic response [ mu, alpha(- omega(1), omega(1)), beta(- omega(sigma), omega(1), omega(2))] at an arbitrary correlated order are given. Calculations of the dynamic polarizabilities and hyperpolarizabilities dependent on one frequency at the second-order MPPT (MP2) in the QED method (QED-MP2) and in the ELD method (ELD-MP2), are examined for 10-electron systems: hydrogen fluoride and neon. (C) 1999 John Wiley & Sons, Inc.
引用
收藏
页码:251 / 271
页数:21
相关论文
共 58 条
[1]   Calculation of frequency-dependent polarizabilities and hyperpolarizabilities by the second-order Moller-Plesset perturbation theory [J].
Aiga, F ;
Itoh, R .
CHEMICAL PHYSICS LETTERS, 1996, 251 (5-6) :372-380
[2]   FREQUENCY-DEPENDENT HYPERPOLARIZABILITIES IN THE MOLLER-PLESSET PERTURBATION-THEORY [J].
AIGA, F ;
SASAGANE, K ;
ITOH, R .
JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (05) :3779-3789
[3]  
AIGA F, 1996, THESIS WASEDA U
[4]  
[Anonymous], 1984, PRINCIPLES NONLINEAR
[5]   MOLECULAR VIBRATIONAL AND ROTATIONAL MOTION IN STATIC AND DYNAMIC ELECTRIC-FIELDS [J].
BISHOP, DM .
REVIEWS OF MODERN PHYSICS, 1990, 62 (02) :343-374
[6]  
Bloembergen N., 1965, NONLINEAR OPTICS
[7]  
Chemia D. S., 1987, Nonlinear optical properties of organic molecules and crystals
[8]   THEORETICAL-STUDY OF POLARIZABILITIES AND HYPERPOLARIZABILITIES OF NE, HF, F-, AND OH- [J].
CHONG, DP ;
LANGHOFF, SR .
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (01) :570-578
[9]   THE HYPERPOLARIZABILITY OF NEON REVISITED [J].
CHRISTIANSEN, O ;
JORGENSEN, P .
CHEMICAL PHYSICS LETTERS, 1993, 207 (4-6) :367-371
[10]   TIME-DEPENDENT MULTICONFIGURATIONAL HARTREE-FOCK THEORY [J].
DALGAARD, E .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (02) :816-823