H3+ POTENTIAL SURFACE

被引：68

作者：

DYKSTRA, CE ^{[1
]}

SWOPE, WC ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 70卷 / 01期

关键词：

D O I：

10.1063/1.437223

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：

An accurate potential surface of 68 grid points for the H3 + system is given. The surface was calculated at the level of a full configuration expansion using a large basis set of 63 contracted Gaussian functions. This surface should be suitable for extremely accurate predictions of the vibration-rotation spectrum of H3+. © 1979 American Institute of Physics.

引用

页码：1 / 3

页数：3

共 11 条

[1] H-3+ - AB-INITIO CALCULATION OF VIBRATION SPECTRUM
CARNEY, GD
PORTER, RN
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (09) : 3547 - 3565
[2] ABINITIO PREDICTION OF VIBRATION-SPECTRA OF DEUTERATED SPECIES OF H-3(+)
CARNEY, GD
PORTER, RN
[J]. CHEMICAL PHYSICS LETTERS, 1977, 50 (02) : 327 - 329
[3] H+/3 - GEOMETRY DEPENDENCE OF ELECTRONIC PROPERTIES
CARNEY, GD
PORTER, RN
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (11) : 4251 - 4264
[4] AB-INITIO SCF-MO-CI CALCULATIONS FOR H-, H2, AND H3+ USING GAUSSIAN BASIS SETS
CSIZMADIA, IG
KARI, RE
POLANYI, JC
ROACH, AC
ROBB, MA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) : 6205 - +
[5] UNCOUPLED SYMMETRIC STRETCHING FREQUENCY OF H-3(+)
DYKSTRA, CE
GAYLORD, AS
GWINN, WD
SWOPE, WC
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (08) : 3951 - 3952
[6] THEORY OF SELF-CONSISTENT ELECTRON PAIRS - COMPUTATIONAL METHODS AND PRELIMINARY APPLICATIONS
DYKSTRA, CE
SCHAEFER, HF
MEYER, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (07) : 2740 - 2750
[7] DYKSTRA CE, 1976, THESIS U CALIFORNIA
[8] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I.
HUZINAGA, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) : 1293 - &
[9] THEORY OF SELF-CONSISTENT ELECTRON PAIRS - ITERATIVE METHOD FOR CORRELATED MANY-ELECTRON WAVEFUNCTIONS
MEYER, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (07) : 2901 - 2907
[10] GAUSSIAN BASIS CONFIGURATION INTERACTION CALCULATIONS ON 20 ELECTRONIC STATES OF H-(3)+ - BOUND SIGMA-3(U)+ EXCITED-LEVEL
SCHAAD, LJ
HICKS, WV
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (05) : 1934 - 1942

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