EXTENDED BASIS-SET CALCULATIONS OF THE INTERACTION ENERGY AND PROPERTIES OF THE AMMONIA DIMER

被引：24

作者：

CYBULSKI, SM ^{[1
]}

机构：

[1] OAKLAND UNIV,DEPT CHEM,ROCHESTER,MI 48309

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 228卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(94)00958-9

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：

Second-order Moller-Plesset calculations employing large basis sets which include bond functions are presented for (NH3)(2). The H-bonded structure is found to be more stable than a cyclic configuration. The nuclear quadrupole coupling constants for the N-14 nuclei are shown to be sensitive to rotational motions of the monomers.

引用

页码：451 / 457

页数：7

共 50 条

[11] Basis-set extrapolation of the correlation energy
Varandas, AJC
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (20): : 8880 - 8887
[12] EXTENDED BASIS-SET LCSTO-MO-SCF CALCULATIONS ON GROUND STATE OF CARBON DIOXIDE
MCLEAN, AD
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (06): : 1347 - &
[13] RELATIVISTIC BASIS-SET CALCULATIONS FOR ATOMS WITH FERMI NUCLEI
PARPIA, FA
MOHANTY, AK
PHYSICAL REVIEW A, 1992, 46 (07): : 3735 - 3745
[14] DIMER CENTERED BASIS SET IN THE CALCULATIONS OF THE 1ST-ORDER INTERACTION ENERGY WITH CI WAVEFUNCTION - THE HE DIMER
CHALASINSKI, G
GUTOWSKI, M
MOLECULAR PHYSICS, 1985, 54 (05) : 1173 - 1184
[15] LARGE BASIS-SET CALCULATIONS USING BRUECKNER THEORY
KOBAYASHI, R
AMOS, RD
HANDY, NC
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (02): : 1375 - 1379
[16] MRCI calculations on the helium dimer employing an interaction optimized basis set
van de Bovenkamp, J
van Duijneveldt, FB
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (23): : 11141 - 11151
[17] INFLUENCE OF THE ATOMIC BASIS-SET ON THE CALCULATED MOLECULAR-PROPERTIES AND ON THE INVERSION POTENTIAL OF AMMONIA
SUTER, HU
HA, TK
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1993, 102 : 151 - 162
[18] EFFECTS OF BASIS SET AND ELECTRON CORRELATION ON THE CALCULATED PROPERTIES OF THE AMMONIA DIMER
LATAJKA, Z
SCHEINER, S
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (01): : 407 - 409
[19] Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes
Spackman, Peter R.
Karton, Amir
AIP ADVANCES, 2015, 5 (05):
[20] LARGE BASIS-SET CALCULATIONS ON MODEL ZEROVALENT PALLADIUM SYSTEMS
FRANKCOMBE, KE
CAVELL, KJ
YATES, BF
KNOTT, RB
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (39): : 14316 - 14322

← 1 2 3 4 5 →