PERFORMANCE OF A GAUGE-INVARIANT METHOD ON CALCULATED DYNAMIC POLARIZABILITIES

被引：43

作者：

RERAT, M

MERAWA, M

POUCHAN, C

机构：

[1] Laboratoire de Chimie Structurale, Université de Pau

来源：

PHYSICAL REVIEW A | 1992年 / 45卷 / 09期

关键词：

D O I：

10.1103/PhysRevA.45.6263

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

In the calculation of the dynamic polarizability including electronic correlation and ensuring gauge invariance, contributions of spectroscopic states and quasispectral series are analyzed. An improvement of our original electric-field variant ket approach is proposed and illustrated by application to H and LiH systems.

引用

收藏

页码：6263 / 6267

页数：5

相关论文

共 20 条

[1] ABINITIO STUDY OF THE 2ND HYPERPOLARIZABILITIES OF THE 2-ELECTRON CATIONS LI+=NE-8+ [J].

BISHOP, DM ;

LAM, B .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1988, 21 (02) :383-396

[2] HIGHER-ORDER POLARIZABILITIES FOR THE HELIUM ISOELECTRONIC SERIES [J].

BISHOP, DM ;

RERAT, M .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (09) :5489-5491

[3] FIELD AND FIELD-GRADIENT POLARIZABILITIES OF LIH [J].

BISHOP, DM ;

LAM, B .

CHEMICAL PHYSICS LETTERS, 1985, 120 (01) :69-74

[4] ATOMIC POLARIZABILITIES AND SHIELDING FACTORS [J].

DALGARNO, A .

ADVANCES IN PHYSICS, 1962, 11 (44) :281-315

[5] CONVERGENCE OF AN IMPROVED CIPSI ALGORITHM [J].

EVANGELISTI, S ;

DAUDEY, JP ;

MALRIEU, JP .

CHEMICAL PHYSICS, 1983, 75 (01) :91-102

[6] FINITE-FIELD METHOD CALCULATIONS OF MOLECULAR POLARIZABILITIES .2. THEORETICAL-ANALYSIS OF CORRELATION CORRECTIONS WITH APPLICATION TO SOME PSEUDO-2-ELECTRON SYSTEMS [J].

GREADY, JE ;

BACSKAY, GB ;

HUSH, NS .

CHEMICAL PHYSICS, 1977, 23 (01) :9-22

[7] ITERATIVE PERTURBATION CALCULATIONS OF GROUND AND EXCITED-STATE ENERGIES FROM MULTICONFIGURATIONAL ZEROTH-ORDER WAVEFUNCTIONS [J].

HURON, B ;

MALRIEU, JP ;

RANCUREL, P .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (12) :5745-5759

[8] GROUND-STATE DIPOLE POLARIZABILITY OF LITHIUM HYDRIDE - ACCURATE SCF AND CAS SCF CALCULATIONS [J].

KARLSTROM, G ;

ROOS, BO ;

SADLEJ, AJ .

CHEMICAL PHYSICS LETTERS, 1982, 86 (04) :374-379

[9] NATURAL STATES OF INTERACTING SYSTEMS AND THEIR USE FOR THE CALCULATION OF INTER-MOLECULAR FORCES .3. ONE-TERM APPROXIMATIONS OF OSCILLATOR STRENGTH SUMS AND DYNAMIC POLARIZABILITIES [J].

KUTZELNIGG, W ;

MAEDER, F .

CHEMICAL PHYSICS, 1978, 35 (03) :397-405

[10]

KUTZELNIGG W, 1989, J MOL STRUCT, V202, P11