DENSITY-FUNCTIONAL CALCULATIONS FOR OZONE - STRIKING RESULTS FOR AN IMPORTANT MOLECULE

被引：16

作者：

JONES, RO

机构：

来源：

PHYSICAL REVIEW LETTERS | 1984年 / 52卷 / 22期

关键词：

D O I：

10.1103/PhysRevLett.52.2002

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

引用

页码：2002 / 2005

页数：4

共 33 条

[11] DENSITY FUNCTIONAL CALCULATIONS FOR LOW-LYING STATES OF CO2 [J].

JONES, RO .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (04) :1885-1890

[12] UPSILON-REPRESENTABILITY AND DENSITY FUNCTIONAL THEORY [J].

KOHN, W .

PHYSICAL REVIEW LETTERS, 1983, 51 (17) :1596-1598

[13] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

[14] INTERACTION BETWEEN CLOSED-SHELL SYSTEMS AND METAL-SURFACES [J].

LANG, ND .

PHYSICAL REVIEW LETTERS, 1981, 46 (13) :842-845

[15] INTERACTION OF HELIUM WITH A METAL-SURFACE [J].

LANG, ND ;

NORSKOV, JK .

PHYSICAL REVIEW B, 1983, 27 (08) :4612-4616

[16] ENERGY SEPARATION BETWEEN OPEN (C2V) AND CLOSED (D3H) FORMS OF OZONE [J].

LUCCHESE, RR ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (02) :848-849

[17]

MORUZZI VL, 1978, CALCULATED ELECTRONI

[18]

MULLER JE, 1983, J CHEM PHYS, V79, P1875

[19] BONDING IN THE 1ST-ROW DIATOMIC-MOLECULES WITHIN THE LOCAL SPIN-DENSITY APPROXIMATION [J].

PAINTER, GS ;

AVERILL, FW .

PHYSICAL REVIEW B, 1982, 26 (04) :1781-1790

[20] PHYSICAL CONTENT OF THE EXACT KOHN-SHAM ORBITAL ENERGIES - BAND-GAPS AND DERIVATIVE DISCONTINUITIES [J].

PERDEW, JP ;

LEVY, M .

PHYSICAL REVIEW LETTERS, 1983, 51 (20) :1884-1887

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