A HIGH-PRECISION ABINITIO DETERMINATION OF THE EQUILIBRIUM GEOMETRY AND FORCE-FIELD OF HOC+

被引：11

作者：

DEFREES, DJ

BUNKER, PR

BINKLEY, JS

MCLEAN, AD

机构：

[1] NATL RES COUNCIL CANADA, HERZBERG INST ASTROPHYS, OTTAWA K1A 0R6, ONTARIO, CANADA

[2] SANDIA NATL LABS, DIV SCI COMP, LIVERMORE, CA 94550 USA

[3] IBM CORP, ALMADEN RES CTR, SAN JOSE, CA 95120 USA

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1987年 / 121卷 / 02期

关键词：

D O I：

10.1016/0022-2852(87)90060-9

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：

引用

页码：440 / 449

页数：10

共 41 条

[1] ABINITIO ROTATION VIBRATION ENERGIES OF HOC+ CALCULATED USING THE NONRIGID BENDER HAMILTONIAN
BEARDSWORTH, R
BUNKER, PR
JENSEN, P
KRAEMER, WP
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1986, 118 (01) : 40 - 49
[2] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
BINKLEY, JS
POPLE, JA
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) : 939 - 947
[3] LABORATORY MILLIMETER AND SUBMILLIMETER SPECTRUM OF HOC+
BLAKE, GA
HELMINGER, P
HERBST, E
DELUCIA, FC
[J]. ASTROPHYSICAL JOURNAL, 1983, 264 (02) : L69 - L70
[4] BOTSCHWINA P, 1985, THESIS U KAISERSLAUT
[5] AB-INITIO INVESTIGATION OF HCO+ AND COH+ MOLECULE-IONS - STRUCTURE AND POTENTIAL SURFACES FOR DISSOCIATION IN GROUND AND EXCITED-STATES
BRUNA, PJ
PEYERIMHOFF, SD
BUENKER, RJ
[J]. CHEMICAL PHYSICS, 1975, 10 (2-3) : 323 - 334
[6] CALCULATED ROTATION VIBRATION ENERGIES FOR HOC+
BUNKER, PR
JENSEN, P
KRAEMER, WP
BEARDSWORTH, R
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1987, 121 (02) : 450 - 452
[7] CALCULATIONS CONCERNING THE HCO+/HOC+ ABUNDANCE RATIO IN DENSE INTERSTELLAR CLOUDS
DEFREES, DJ
MCLEAN, AD
HERBST, E
[J]. ASTROPHYSICAL JOURNAL, 1984, 279 (01) : 322 - 334
[8] THE ROTATIONAL SPECTRA OF HCNH+ AND COH+ FROM QUANTUM-MECHANICAL CALCULATIONS
DEFREES, DJ
LOEW, GH
MCLEAN, AD
[J]. ASTROPHYSICAL JOURNAL, 1982, 257 (01) : 376 - 382
[9] DEFREES DJ, 1986, UNPUB
[10] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES
DITCHFIELD, R
HEHRE, WJ
POPLE, JA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) : 724 - +

← 1 2 3 4 5 →