FINITE-FIELD MANY-BODY-PERTURBATION-THEORY CALCULATION OF THE STATIC HYPERPOLARIZABILITIES AND POLARIZABILITIES OF MG, AL+, AND CA

被引:50
作者
ARCHIBONG, EF
THAKKAR, AJ
机构
[1] Department of Chemistry, University of New Brunswick, Fredericton
来源
PHYSICAL REVIEW A | 1991年 / 44卷 / 09期
关键词
D O I
10.1103/PhysRevA.44.5478
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The dipole-dipole-quadrupole (B) and second dipole (gamma) hyperpolarizabilities and the dipole (alpha-1) and quadrupole (alpha-2) polarizabilities are calculated for the ground states of the magnesium and calcium atoms and the aluminum cation. The results are based on finite-field fourth-order many-body perturbation theory using a finite-field self-consistent-field wave function as the zeroth-order wave function. Our fourth-order results are alpha-1 = 71.7e2a0(2)EH-1, alpha-2 = 809e2a0(4)EH-1, B = (-7.75 x 10(3))e3a0(4)EH-2, and gamma = (1.02 x 10(5))e4a0(4)EH-3 for Mg; alpha-1 = 24.2e2a0(2)EH-1, alpha-2 = 124e2a0(4)EH-1, B = -642e3a0(4)EH-2, and gamma = (2.37 x 10(3))e4a0(4)EH-3 for Al+; and alpha-1 = 157e2a0(2)EH-1, alpha-2 = (3.02 x 10(3))e2a0(4)EH-1, B = (-3.29 x 10(4))e3a0(4)EH-2, and gamma = (3.83 x 10(5))e4a0(4)EH-3 for Ca.
引用
收藏
页码:5478 / 5484
页数:7
相关论文
共 48 条
[1]   2ND-ORDER CORRELATION CORRECTION TO COUPLED HARTREE-FOCK POLARIZABILITY OF BE [J].
ADAMOWICZ, L ;
SADLEJ, AJ .
CHEMICAL PHYSICS LETTERS, 1978, 53 (02) :377-381
[2]   HYPERPOLARIZABILITIES AND POLARIZABILITIES OF LI- AND B+ - FINITE-FIELD COUPLED-CLUSTER CALCULATIONS [J].
ARCHIBONG, EF ;
THAKKAR, AJ .
CHEMICAL PHYSICS LETTERS, 1990, 173 (5-6) :579-584
[3]  
Baker G. A., 1981, PADE APPROXIMANTS 1
[4]   MOLECULAR HYPERPOLARIZABILITIES .1. THEORETICAL CALCULATIONS INCLUDING CORRELATION [J].
BARTLETT, RJ ;
PURVIS, GD .
PHYSICAL REVIEW A, 1979, 20 (04) :1313-1322
[5]   MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].
BARTLETT, RJ .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 1981, 32 :359-401
[6]   LOWER BOUNDS TO STATIC POLARIZABILITIES [J].
BECK, DR ;
NICOLAIDES, CA .
CHEMICAL PHYSICS LETTERS, 1977, 49 (02) :357-360
[7]  
Bogaard M. P., 1975, INT REV SCI PHYS C 2, V2, P149
[8]  
Buckingham A.D., 1967, ADV CHEM PHYS, V12, P107, DOI DOI 10.1002/9780470143582.CH2
[9]   PERTURBED HARTREE-FOCK THEORY .I. DIAGRAMMATIC DOUBLE-PERTURBATION ANALYSIS [J].
CAVES, TC ;
KARPLUS, M .
JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (09) :3649-&
[10]   ELECTRIC DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .I. THEORY FOR CLOSED-SHELL SYSTEMS [J].
COHEN, HD ;
ROOTHAAN, CC .
JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S034-+