ESTIMATION OF SPECTROSCOPIC TRENDS BY A PERTURBATION METHOD USING HELLMANN PSEUDOPOTENTIALS

被引：6

作者：

GOODFRIE.PL

机构：

[1] Department of Chemistry, University of Maine, Orono

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1969年 / 30卷 / 01期

关键词：

D O I：

10.1016/0022-2852(69)90240-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

A new method for estimating the energies of electronic transitions is proposed and tested by application to molecules of the alkali metals. A number of unknown molecular ionization potentials and electronic transitions are predicted using the method. © 1969.

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页码：111 / &

相关论文

共 14 条

[1] WAVEFUNCTIONS + BINDING ENERGIES OF TITANIUM MONOXIDE MOLECULE [J].

CARLSON, KD ;

NESBET, RK .

JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (04) :1051-&

[2] SEMIEMPIRICAL MOLECULAR ORBITAL CALCULATIONS .I. ELECTRONIC STRUCTURE OF H2O AND H2S [J].

CARROLL, DG ;

ARMSTRONG, AT ;

MCGLYNN, SP .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) :1865-+

[3] On a simple formulation of the rule of the occupation of quantum states of atoms and their application for the determination of the atomic terms. [J].

Gombas, Paul .

ZEITSCHRIFT FUR PHYSIK, 1941, 118 (3-4) :164-180

[4]

Hellmann H, 1935, ACTA PHYSICOCHIM URS, V1, P913

[5] LOWER ELECTRONIC LEVELS OF RADICALS PH + PH2 [J].

JORDAN, PC .

JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (05) :1442-&

[6]

OPIK V, 1966, MOLECULAR PHYSICS, V10, P289

[7]

PHILIPS JC, 1960, PHYS REV A, V118, P1153

[8] ENERGY-BAND INTERPOLATION SCHEME BASED ON A PSEUDOPOTENTIAL [J].

PHILLIPS, JC .

PHYSICAL REVIEW, 1958, 112 (03) :685-695

[9] A STUDY OF 2-CENTER INTEGRALS USEFUL IN CALCULATIONS ON MOLECULAR STRUCTURE .1. [J].

ROOTHAAN, CCJ .

JOURNAL OF CHEMICAL PHYSICS, 1951, 19 (12) :1445-1458

[10]

SLATER JC, 1951, QUANTUM THEORY MATTE, P477