THE EXCHANGE ENERGY OF H-2(+) CALCULATED FROM THE EXACT 1ST-ORDER WAVE-FUNCTION OF POLARIZATION PERTURBATION-THEORY

被引：3

作者：

GUO, GL

TANG, KT

YIU, CL

机构：

[1] BEIJING UNIV,DEPT CHEM,BEIJING,PEOPLES R CHINA

[2] PACIFIC LUTHERAN UNIV,DEPT PHYS,TACOMA,WA 98447

[3] PACIFIC LUTHERAN UNIV,DEPT MATH,TACOMA,WA 98447

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 203卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)85314-E

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：

The exact analytic first-order wavefunction of an H atom in the field of a proton obtained from the unsymmetrized perturbation theory as calculated in 1957 by Dalgarno and Lynn is used to calculate the exchange energy of H-2+ with the Holstein-Herring method. The asymptotic exchange energy obtained from the exact wavefunction is term-by-term identical with that obtained from the 1/R expanded wavefunction and is within 5% of the exact exchange energy from large R down to R = 5 a0.

引用

页码：583 / 585

页数：3

共 10 条

[1] PERTURBATION THEORIES FOR CALCULATION OF MOLECULAR INTERACTION ENERGIES .2. APPLICATION TO H+2 [J].

CHIPMAN, DM ;

HIRSCHFE.JO .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (06) :2838-2857

[2] NUMERICAL COMPUTATION OF 2 TRANSCENDENTAL FUNCTIONS RELATED TO EXPONENTIAL INTEGRAL [J].

CHIPMAN, DM .

MATHEMATICS OF COMPUTATION, 1972, 26 (117) :241-&

[3] AN EXACT CALCULATION OF 2ND ORDER LONG RANGE FORCES [J].

DALGARNO, A ;

LYNN, N .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1957, 70 (03) :223-225

[4] THE EXACT CALCULATION OF LONG-RANGE FORCES BETWEEN ATOMS BY PERTURBATION THEORY [J].

DALGARNO, A ;

LEWIS, JT .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1955, 233 (1192) :70-74

[5]

GUO GY, IN PRESS

[6] CHARGE-OVERLAP EFFECTS . DISPERSION AND INDUCTION FORCES [J].

KREEK, H ;

MEATH, WJ .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (06) :2289-&

[7] EIGENPARAMETERS FOR 1SSIGMAG AND 2PSIGMAU ORBITALS OF H2+ [J].

PEEK, JM .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (09) :3004-&

[8] EXCHANGE ENERGY OF H2+ CALCULATED FROM POLARIZATION PERTURBATION-THEORY AND THE HOLSTEIN-HERRING METHOD [J].

SCOTT, TC ;

DALGARNO, A ;

MORGAN, JD .

PHYSICAL REVIEW LETTERS, 1991, 67 (11) :1419-1422

[9] A SIMPLE METHOD FOR CALCULATING THE EXCHANGE ENERGY FOR H-2(+) FROM POLARIZATION PERTURBATION-THEORY [J].

TANG, KT ;

TOENNIES, JP ;

YIU, CL .

CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :170-172

[10] THE EXCHANGE ENERGY OF H-2+ CALCULATED FROM POLARIZATION PERTURBATION-THEORY [J].

TANG, KT ;

TOENNIES, JP ;

YIU, CL .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7266-7277

← 1 →