Wave operator perturbation theory for intermolecular interactions a test on h(2)(+)

被引：17

作者：

Van Der Avoird, Ad ^{[1
]}

机构：

[1] Battelle Inst, Ctr Adv Studies, Geneva, Switzerland

来源：

CHEMICAL PHYSICS LETTERS | 1967年 / 1卷 / 10期

关键词：

D O I：

10.1016/0009-2614(67)85065-6

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 first-order function and the second-order energy of a perturbation theory proposed by the present author are evaluated for H-2(+), by means of a Hylleraas variation principle adapted to this theory. It is found that thus a considerable improvement of the wave function and the energy respectively is obtained. The importance of second-order exchange forces is observed. The Unsold approximation for the second-order energy is tested.

引用

页码：429 / 433

页数：5

共 12 条

[1] WAVE FUNCTIONS OF THE HYDROGEN MOLECULAR ION [J].

BATES, DR ;

LEDSHAM, K ;

STEWART, AL .

PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1953, 246 (911) :215-240

[2] Perturbation theory for exchange forces, I [J].

Hirschfelder, J. O. .

CHEMICAL PHYSICS LETTERS, 1967, 1 (08) :325-329

[3] LONG-RANGE INTERACTION OF 2 LS-HYDROGEN ATOMS EXPRESSED IN TERMS OF NATURAL SPIN-ORBITALS [J].

HIRSCHFELDER, JO ;

LOWDIN, PO .

MOLECULAR PHYSICS, 1959, 2 (03) :229-258

[4] CORRECTIONS [J].

HIRSCHFELDER, JO .

MOLECULAR PHYSICS, 1965, 9 (05) :491-+

[5] The ground state of the two-electron problem of H(-), He, Li(+) ,Be (++) ao [J].

Hylleraas, Egil A. .

ZEITSCHRIFT FUR PHYSIK, 1930, 65 (3-4) :209-225

[6] NATURAL ORBITALS IN THE QUANTUM THEORY OF 2-ELECTRON SYSTEMS [J].

LOWDIN, PO ;

SHULL, H .

PHYSICAL REVIEW, 1956, 101 (06) :1730-1739

[7]

*NAT BUR STAND, 1965, HDB MATH FUNCT

[8]

PEEK JM, 1965, SCRR6577

[9]

Unsold A, 1927, Z PHYS, V43, P563

[10] Intermolecular interactions by perturbation theory including exchange effects [J].

van der Avoird, A. .

CHEMICAL PHYSICS LETTERS, 1967, 1 (01) :24-27

← 1 2 →