ACCURATE SCF CALCULATION FOR AMMONIA AND ITS INVERSION MOTION

被引：100

作者：

STEVENS, RM

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1971年 / 55卷 / 04期

关键词：

D O I：

10.1063/1.1676303

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：

引用

页码：1725 / &

共 17 条

[1] VIBRATION-ROTATION BANDS OF AMMONIA .2. THE MOLECULAR DIMENSIONS AND HARMONIC FREQUENCIES OF AMMONIA AND DEUTERATED AMMONIA [J].

BENEDICT, WS ;

PLYLER, EK .

CANADIAN JOURNAL OF PHYSICS, 1957, 35 (10) :1235-1241

[2] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH [J].

CADE, PE ;

HUO, WM .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) :614-&

[3] SIMPLE BASIS SET FOR MOLECULAR WAVEFUNCTIONS CONTAINING FIRST- + SECOND-ROW ATOMS [J].

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1964, 40 (07) :1944-&

[4]

KARI RE, UNPUBLISHED

[5]

LAWS EA, UNPUBLISHED

[6] Energy levels of a symmetrical double minima problem with applications to the NH3 and ND3 molecules [J].

Manning, MF .

JOURNAL OF CHEMICAL PHYSICS, 1935, 3 (03) :136-138

[7] THEORETICAL ANALYSIS OF ELECTRONIC STRUCTURE AND MOLECULAR PROPERTIES OF ALKALI HALIDES .6. RUBIDIUM FLUORIDE AND SODIUM BROMIDE [J].

MATCHA, RL .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (12) :4490-+

[8] POTENTIAL FUNCTION FOR INVERSION PROCESS OF AMMONIA [J].

MOCCIA, R ;

RANDACCIO, L .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (11) :4303-+

[9] Ab initio calculation of the inversion barrier in ammonia [J].

Pipano, A. ;

Gilman, R. R. ;

Bender, C. F. ;

Shavitt, I. .

CHEMICAL PHYSICS LETTERS, 1970, 4 (09) :583-584

[10] ELECTRONIC STRUCTURE AND INVERSION BARRIER OF AMMONIA [J].

RAUK, A ;

ALLEN, LC ;

CLEMENTI, E .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (08) :4133-&

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